ChemFOnt: Showing chemical card for 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine (CFc000223831)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:48 UTC

Chemfont ID

CFc000223831

Molecule Identification

Common Name

1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine

Definition

1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine, also known as PCA 10, belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. Based on a literature review very few articles have been published on 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
PCA 10	HMDB
PCA-10	HMDB
1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine	MeSH

Chemical Formula

C₁₄H₂₂N₂O

Average Molecular Weight

234.343

Monoisotopic Molecular Weight

234.173213336

IUPAC Name

1-{2-[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]piperidin-1-yl}ethan-1-one

Traditional Name

1-{2-[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]piperidin-1-yl}ethanone

CAS Registry Number

Not Available

SMILES

CC(=O)N1CCCCC1C#CCN1CCCC1

InChI Identifier

InChI=1S/C14H22N2O/c1-13(17)16-12-3-2-7-14(16)8-6-11-15-9-4-5-10-15/h14H,2-5,7,9-12H2,1H3

InChI Key

DSPDJPFEBQTXDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-acylpiperidines

Alternative Parents

Substituents

N-acyl-piperidine
N-alkylpyrrolidine
Pyrrolidine
Tertiary carboxylic acid amide
Acetamide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.27 g/L	ALOGPS
logP	2.05	ALOGPS
logP	1.23	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.2 m³·mol⁻¹	ChemAxon
Polarizability	27.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244295

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

129658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

147030

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine (CFc000223831)

MOL for CFc000223831 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

3D MOL for CFc000223831 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

3D SDF for CFc000223831 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

3D-SDF for CFc000223831 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

PDB for CFc000223831 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

3D PDB for CFc000223831 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

SMILES for CFc000223831 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

INCHI for CFc000223831 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

Structure for CFc000223831 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

3D Structure for CFc000223831 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)