N-(2-fluorophenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 376301
• 分子式: C20H18F4N2O2
• 平均质量: 394.3627328
• 单一同位素质量: 394.13044071
• SMILES: C(=O)(N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)Nc1c(F)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)Nc1ccccc1F
• InChI: InChI=1S/C20H18F4N2O2/c21-16-8-1-2-9-17(16)25-19(28)26-10-4-6-14(12-26)18(27)13-5-3-7-15(11-13)20(22,23)24/h1-3,5,7-9,11,14H,4,6,10,12H2,(H,25,28)
• InChIKey: PGZXIUZHHXSDOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.426091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.32857
• LogD (pH = 7.4): 4.3285313
• Log P: 4.3285704
• 摩尔折射率: 97.6262 cm^3
• 极化性: 35.30302 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: 4.01
• LOG S: -6.4
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3