1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 866113
• Molecular Formular: C21H23ClN2O2
• Molecular Mass: 370.87252
• Monoisotopic Mass: 370.14480567
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ccccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCc1ccccc1
• InChI: InChI=1S/C21H23ClN2O2/c22-19-9-6-17(7-10-19)14-24-15-18(8-11-20(24)25)21(26)23-13-12-16-4-2-1-3-5-16/h1-7,9-10,18H,8,11-15H2,(H,23,26)
• InChIKey: ICJFZYFQAAVRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: 1-(4-chlorobenzyl)-6-oxo-N-(2-phenylethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.077343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.225673
• LogD (pH = 7.4): 3.225673
• Log P: 3.225673
• Molar Refractivity: 103.3454 cm^3
• Polarizability: 40.042114 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.32
• LOG S: -4.64
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6