6-oxo-1-(3-phenylpropyl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 445626
• 分子式: C24H27F3N2O2
• 平均质量: 432.4785896
• 单一同位素质量: 432.20246277
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccc(C(F)(F)F)cc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O2/c25-24(26,27)21-11-8-19(9-12-21)14-15-28-23(31)20-10-13-22(30)29(17-20)16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,11-12,20H,4,7,10,13-17H2,(H,28,31)
• InChIKey: JUHWAQQRXYFDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(3-phenylpropyl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(3-phenylpropyl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• 别名: 6-oxo-1-(3-phenylpropyl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.258189
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2327065
• LogD (pH = 7.4): 4.2327065
• Log P: 4.2327065
• 摩尔折射率: 113.8703 cm^3
• 极化性: 42.8489 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.24
• LOG S: -6.12
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8