3-(3-chlorobenzoyl)-N-(2,5-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 776745
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H23ClN2O2/c1-14-8-9-15(2)19(11-14)23-21(26)24-10-4-6-17(13-24)20(25)16-5-3-7-18(22)12-16/h3,5,7-9,11-12,17H,4,6,10,13H2,1-2H3,(H,23,26)
• InChIKey: UTSODWXBQBBAOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.599685
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.938907
• LogD (pH = 7.4): 4.938907
• Log P: 4.9389076
• 摩尔折射率: 106.3233 cm^3
• 极化性: 39.862053 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: 4.22
• LOG S: -6.53
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3