3-(2-methoxybenzoyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 505210
• 分子式: C21H21F3N2O3
• 平均质量: 406.3982496
• 单一同位素质量: 406.1504272
• SMILES: C(=O)(N1CC(C(=O)c2c(OC)cccc2)CCC1)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O3/c1-29-18-7-3-2-6-17(18)19(27)14-5-4-12-26(13-14)20(28)25-16-10-8-15(9-11-16)21(22,23)24/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,25,28)
• InChIKey: ZOBDJKDATPVRBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.374035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0281973
• LogD (pH = 7.4): 4.028197
• Log P: 4.0281973
• 摩尔折射率: 103.873 cm^3
• 极化性: 38.069958 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.16
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3