ChemFOnt: Showing chemical card for 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- (CFc000223948)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:01 UTC

Chemfont ID

CFc000223948

Molecule Identification

Common Name

3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-

Definition

3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group. Based on a literature review very few articles have been published on 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅NO₂S₂

Average Molecular Weight

375.55

Monoisotopic Molecular Weight

375.132671397

IUPAC Name

1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid

Traditional Name

1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(SC=C1)C(=CCCN1CCCC(C1)C(O)=O)C1=C(C)C=CS1

InChI Identifier

InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)

InChI Key

PBJUNZJWGZTSKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Piperidinecarboxylic acids and derivatives

Direct Parent

Piperidinecarboxylic acids

Alternative Parents

Substituents

Piperidinecarboxylic acid
Thiophene
Heteroaromatic compound
Amino acid or derivatives
Tertiary amine
Amino acid
Tertiary aliphatic amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	4.98	ALOGPS
logP	2.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.32 m³·mol⁻¹	ChemAxon
Polarizability	41.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0244412

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5466

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)- (CFc000223948)

MOL for CFc000223948 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

3D MOL for CFc000223948 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

3D SDF for CFc000223948 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

3D-SDF for CFc000223948 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

PDB for CFc000223948 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

3D PDB for CFc000223948 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

SMILES for CFc000223948 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

INCHI for CFc000223948 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

Structure for CFc000223948 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)

3D Structure for CFc000223948 (3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (S)-)