1-[(4-chlorophenyl)methyl]-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 711045
• Molecular Formular: C22H25ClN2O2
• Molecular Mass: 384.8991
• Monoisotopic Mass: 384.16045573
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCCc1ccccc1
• InChI: InChI=1S/C22H25ClN2O2/c23-20-11-8-18(9-12-20)15-25-16-19(10-13-21(25)26)22(27)24-14-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,19H,4,7,10,13-16H2,(H,24,27)
• InChIKey: NXVWOCSSNVPSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: 1-(4-chlorobenzyl)-6-oxo-N-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1424055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6702416
• LogD (pH = 7.4): 3.6702416
• Log P: 3.6702416
• Molar Refractivity: 107.9464 cm^3
• Polarizability: 41.88308 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.7
• LOG S: -5.05
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7