1-(2-chloroacetyl)-N-phenylpiperidine-4-carboxamide

• ChemBase ID: 252389
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: N1(C(=O)CCl)CCC(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H17ClN2O2/c15-10-13(18)17-8-6-11(7-9-17)14(19)16-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,16,19)
• InChIKey: MJKSKCQYZODZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-N-phenylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-chloroacetyl)-N-phenylpiperidine-4-carboxamide
• Synonyms: 1-(chloroacetyl)-N-phenylpiperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08444301
• PubChem SID: 164308299
• PubChem CID: 16227196

CALCULATED PROPERTIES

• Acid pKa: 14.035308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4618201
• LogD (pH = 7.4): 1.46182
• Log P: 1.4618201
• Molar Refractivity: 75.6717 cm^3
• Polarizability: 28.58699 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.432

Product Information

• Purity: 95%