N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 311625
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: C(=O)(NCc1c(Cl)cccc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccccc1Cl
• InChI: InChI=1S/C13H17ClN2O/c14-12-4-2-1-3-11(12)9-16-13(17)10-5-7-15-8-6-10/h1-4,10,15H,5-9H2,(H,16,17)
• InChIKey: LKNLSFOVSWDIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
• Synonyms: N-(2-chlorobenzyl)piperidine-4-carboxamide

Database IDs

• CAS Number: 429631-11-8
• MDL Number: MFCD02922340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.600488
• LogD (pH = 7.4): -1.0160593
• Log P: 1.6254834
• Molar Refractivity: 69.2116 cm^3
• Polarizability: 27.088867 Å^3
• Polar Surface Area: 41.13 Å^2