N-(2-methoxyphenyl)-3-(4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase编号: 741740
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: C(=O)(N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H26N2O3/c1-31-24-12-6-5-11-23(24)27-26(30)28-17-7-10-22(18-28)25(29)21-15-13-20(14-16-21)19-8-3-2-4-9-19/h2-6,8-9,11-16,22H,7,10,17-18H2,1H3,(H,27,30)
• InChIKey: UBNZFCFQVFPFTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.88222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.797574
• LogD (pH = 7.4): 4.79756
• Log P: 4.797574
• 摩尔折射率: 123.0355 cm^3
• 极化性: 47.962215 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.99
• LOG S: -6.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4