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

• ChemBase编号: 553721
• 分子式: C23H25F3N2O2
• 平均质量: 418.4520096
• 单一同位素质量: 418.18681271
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(C(F)(F)F)cccc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O2/c24-23(25,26)20-11-5-4-10-18(20)15-27-22(30)19-12-13-21(29)28(16-19)14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,19H,6,9,12-16H2,(H,27,30)
• InChIKey: HNJVTLBCVQCNFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.027631
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9440453
• LogD (pH = 7.4): 3.9440453
• Log P: 3.9440455
• 摩尔折射率: 109.1153 cm^3
• 极化性: 41.018246 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.23
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7