N-(4-acetylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase ID: 606131
• Molecular Formular: C27H26N2O3
• Molecular Mass: 426.50694
• Monoisotopic Mass: 426.1943427
• SMILES: C(=O)(N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C27H26N2O3/c1-19(30)20-13-15-25(16-14-20)28-27(32)29-17-5-8-24(18-29)26(31)23-11-9-22(10-12-23)21-6-3-2-4-7-21/h2-4,6-7,9-16,24H,5,8,17-18H2,1H3,(H,28,32)
• InChIKey: ACTNYBUNURCCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• Synonyms: N-(4-acetylphenyl)-3-(4-biphenylylcarbonyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.863221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5128927
• LogD (pH = 7.4): 4.5128913
• Log P: 4.5128927
• Molar Refractivity: 126.9751 cm^3
• Polarizability: 49.175797 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.87
• LOG S: -6.77
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5