N-(5-chloro-2-methoxyphenyl)-3-(3-chlorobenzoyl)piperidine-1-carboxamide

• ChemBase编号: 386136
• 分子式: C20H20Cl2N2O3
• 平均质量: 407.2904
• 单一同位素质量: 406.08509787
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl)Cl
• InChI: InChI=1S/C20H20Cl2N2O3/c1-27-18-8-7-16(22)11-17(18)23-20(26)24-9-3-5-14(12-24)19(25)13-4-2-6-15(21)10-13/h2,4,6-8,10-11,14H,3,5,9,12H2,1H3,(H,23,26)
• InChIKey: QQUPVOIGONKXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-(3-chlorobenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-(3-chlorobenzoyl)piperidine-1-carboxamide
• 别名: 3-(3-chlorobenzoyl)-N-(5-chloro-2-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.701877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3584375
• LogD (pH = 7.4): 4.3584175
• Log P: 4.358438
• 摩尔折射率: 107.5089 cm^3
• 极化性: 40.762474 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.1
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3