N-[4-(3-methylphenyl)phenyl]-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide

• ChemBase编号: 717901
• 分子式: C23H25F3N2O2
• 平均质量: 418.4520096
• 单一同位素质量: 418.18681271
• SMILES: N1(C(=O)CCC(F)(F)F)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCC(F)(F)F)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C23H25F3N2O2/c1-16-3-2-4-19(15-16)17-5-7-20(8-6-17)27-22(30)18-10-13-28(14-11-18)21(29)9-12-23(24,25)26/h2-8,15,18H,9-14H2,1H3,(H,27,30)
• InChIKey: SMUVVZFVPYQVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-(4,4,4-trifluorobutanoyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.420389
• LogD (pH = 7.4): 4.420389
• Log P: 4.420389
• 摩尔折射率: 111.1071 cm^3
• 极化性: 42.23928 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.73
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5