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

• ChemBase ID: 799340
• Molecular Formular: C13H18Cl2N2O
• Molecular Mass: 289.20082
• Monoisotopic Mass: 288.07961857
• SMILES: Cl.C1(CCNCC1)C(=O)NCc1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C13H17ClN2O.ClH/c14-12-3-1-10(2-4-12)9-16-13(17)11-5-7-15-8-6-11;/h1-4,11,15H,5-9H2,(H,16,17);1H
• InChIKey: QDXMCZVDQKLONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885274-77-1

CALCULATED PROPERTIES

• Acid pKa: 14.824182
• 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: 27.084295 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%