N-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 627449
• 分子式: C22H23F3N2O2
• 平均质量: 404.4254296
• 单一同位素质量: 404.17116265
• SMILES: C(=O)(N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)Nc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H23F3N2O2/c1-14-8-9-15(2)19(11-14)26-21(29)27-10-4-6-17(13-27)20(28)16-5-3-7-18(12-16)22(23,24)25/h3,5,7-9,11-12,17H,4,6,10,13H2,1-2H3,(H,26,29)
• InChIKey: MVUSMNMSAYEAOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.599718
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2127113
• LogD (pH = 7.4): 5.212711
• Log P: 5.2127113
• 摩尔折射率: 107.4922 cm^3
• 极化性: 39.01691 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: 4.45
• LOG S: -7.28
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3