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

• ChemBase编号: 367063
• 分子式: C27H28N2O3
• 平均质量: 428.52282
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• 别名: 3-(4-biphenylylcarbonyl)-N-(4-methoxy-2-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.250279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3109956
• LogD (pH = 7.4): 5.3109956
• Log P: 5.3109956
• 摩尔折射率: 128.0767 cm^3
• 极化性: 49.726906 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4