3-(3-chlorobenzoyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 401526
• 分子式: C20H18ClF3N2O2
• 平均质量: 410.8173296
• 单一同位素质量: 410.10089017
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18ClF3N2O2/c21-15-7-3-5-13(11-15)18(27)14-6-4-10-26(12-14)19(28)25-17-9-2-1-8-16(17)20(22,23)24/h1-3,5,7-9,11,14H,4,6,10,12H2,(H,25,28)
• InChIKey: KGMGSSNQFXBWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(3-chlorobenzoyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(3-chlorobenzoyl)-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.150907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.789913
• LogD (pH = 7.4): 4.7899055
• Log P: 4.789913
• 摩尔折射率: 102.2146 cm^3
• 极化性: 37.461674 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.46
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3