N-(4-methoxy-2-methylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase ID: 367063
• Molecular Formular: C27H28N2O3
• Molecular Mass: 428.52282
• Monoisotopic Mass: 428.20999277
• SMILES: C(=O)(N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H28N2O3/c1-19-17-24(32-2)14-15-25(19)28-27(31)29-16-6-9-23(18-29)26(30)22-12-10-21(11-13-22)20-7-4-3-5-8-20/h3-5,7-8,10-15,17,23H,6,9,16,18H2,1-2H3,(H,28,31)
• InChIKey: DLGZXVNRHUTHAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• Synonyms: 3-(4-biphenylylcarbonyl)-N-(4-methoxy-2-methylphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3109956
• LogD (pH = 7.4): 5.3109956
• Log P: 5.3109956
• Molar Refractivity: 128.0767 cm^3
• Polarizability: 49.726906 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.92
• LOG S: -6.88
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4