3-(3-chlorobenzoyl)-N-(3-chlorophenyl)piperidine-1-carboxamide

• ChemBase编号: 782315
• 分子式: C19H18Cl2N2O2
• 平均质量: 377.26442
• 单一同位素质量: 376.07453319
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H18Cl2N2O2/c20-15-6-1-4-13(10-15)18(24)14-5-3-9-23(12-14)19(25)22-17-8-2-7-16(21)11-17/h1-2,4,6-8,10-11,14H,3,5,9,12H2,(H,22,25)
• InChIKey: HYANDCPOYVYJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-N-(3-chlorophenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(3-chlorobenzoyl)-N-(3-chlorophenyl)piperidine-1-carboxamide
• 别名: 3-(3-chlorobenzoyl)-N-(3-chlorophenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.092923
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5161095
• LogD (pH = 7.4): 4.5161085
• Log P: 4.5161095
• 摩尔折射率: 101.0457 cm^3
• 极化性: 38.226795 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.2
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3