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

• ChemBase编号: 517769
• 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)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCC(F)(F)F)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H25F3N2O2/c1-16-5-2-6-17(13-16)18-7-3-9-20(14-18)27-22(30)19-8-4-12-28(15-19)21(29)10-11-23(24,25)26/h2-3,5-7,9,13-14,19H,4,8,10-12,15H2,1H3,(H,27,30)
• InChIKey: QXUQQGBFRKNBLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834167
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5762963
• LogD (pH = 7.4): 4.5762963
• Log P: 4.576297
• 摩尔折射率: 110.9531 cm^3
• 极化性: 42.240337 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: 3.85
• LOG S: -6.67
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5