N-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 571576
• 分子式: C21H20ClF3N2O2
• 平均质量: 424.8439096
• 单一同位素质量: 424.11654023
• SMILES: C(=O)(N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)Nc1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20ClF3N2O2/c1-13-10-17(22)7-8-18(13)26-20(29)27-9-3-5-15(12-27)19(28)14-4-2-6-16(11-14)21(23,24)25/h2,4,6-8,10-11,15H,3,5,9,12H2,1H3,(H,26,29)
• InChIKey: RZZNCNYIVVCSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• 别名: N-(4-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)benzoyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.564839
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.303334
• LogD (pH = 7.4): 5.303334
• Log P: 5.3033347
• 摩尔折射率: 107.2558 cm^3
• 极化性: 39.2052 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.96
• LOG S: -7.36
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3