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

• ChemBase编号: 688747
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• 别名: 3-(4-biphenylylcarbonyl)-N-(3,4-dimethoxyphenyl)-1-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 4.67
• LOG S: -6.36
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 129.4987 cm^3
• 极化性: 50.46042 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.575433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6399026
• LogD (pH = 7.4): 4.6399026
• Log P: 4.6399026