ChemFOnt: Showing chemical card for 1,4'-Bipiperidine-1'-carboxylic acid (CFc000040776)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:26 UTC

Chemfont ID

CFc000040776

Molecule Identification

Common Name

1,4'-Bipiperidine-1'-carboxylic acid

Definition

This compound belongs to the family of Piperidinecarboxylic Acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[1,4'-Bipiperidine]-1'-carboxylic acid	Kegg
[1,4'-Bipiperidine]-1'-carboxylate	Generator
1,4'-Bipiperidine-1'-carboxylate	Generator

Chemical Formula

C₁₁H₂₀N₂O₂

Average Molecular Weight

212.2887

Monoisotopic Molecular Weight

212.152477894

IUPAC Name

[1,4'-bipiperidine]-1'-carboxylic acid

Traditional Name

[1,4'-bipiperidine]-1'-carboxylic acid

CAS Registry Number

1026078-50-1

SMILES

OC(=O)N1CCC(CC1)N1CCCCC1

InChI Identifier

InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15)

InChI Key

FJWVEDMJFKIJFB-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
4-aminopiperidine
Carbamic acid
Carbamic acid derivative
Carbonic acid derivative
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:80763 )
carboxylic acid (CHEBI:80763 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060336)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	33.9 g/L	ALOGPS
logP	0.36	ALOGPS
logP	-2	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	4.04	ChemAxon
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.78 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	58.71 m³·mol⁻¹	ChemAxon
Polarizability	23.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060336

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16836

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11367848

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,4'-Bipiperidine-1'-carboxylic acid (CFc000040776)

MOL for CFc000040776 (1,4'-Bipiperidine-1'-carboxylic acid)

3D MOL for CFc000040776 (1,4'-Bipiperidine-1'-carboxylic acid)

3D SDF for CFc000040776 (1,4'-Bipiperidine-1'-carboxylic acid)

3D-SDF for CFc000040776 (1,4'-Bipiperidine-1'-carboxylic acid)

PDB for CFc000040776 (1,4'-Bipiperidine-1'-carboxylic acid)

3D PDB for CFc000040776 (1,4'-Bipiperidine-1'-carboxylic acid)

SMILES for CFc000040776 (1,4'-Bipiperidine-1'-carboxylic acid)

INCHI for CFc000040776 (1,4'-Bipiperidine-1'-carboxylic acid)

Structure for CFc000040776 (1,4'-Bipiperidine-1'-carboxylic acid)

3D Structure for CFc000040776 (1,4'-Bipiperidine-1'-carboxylic acid)