N-(3,4-dimethoxyphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase ID: 688747
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: C(=O)(N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H28N2O4/c1-32-24-15-14-23(17-25(24)33-2)28-27(31)29-16-6-9-22(18-29)26(30)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-15,17,22H,6,9,16,18H2,1-2H3,(H,28,31)
• InChIKey: NIPXGIHWINQGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.67
• LOG S: -6.36
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 129.4987 cm^3
• Polarizability: 50.46042 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.575433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6399026
• LogD (pH = 7.4): 4.6399026
• Log P: 4.6399026