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

• ChemBase编号: 709117
• 分子式: C22H23F3N2O2
• 平均质量: 404.4254296
• 单一同位素质量: 404.17116265
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ccccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCc1ccccc1
• InChI: InChI=1S/C22H23F3N2O2/c23-22(24,25)19-8-4-7-17(13-19)14-27-15-18(9-10-20(27)28)21(29)26-12-11-16-5-2-1-3-6-16/h1-8,13,18H,9-12,14-15H2,(H,26,29)
• InChIKey: ZVGYVFADJLINPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.248801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4994767
• LogD (pH = 7.4): 3.4994767
• Log P: 3.4994767
• 摩尔折射率: 104.5143 cm^3
• 极化性: 39.19069 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.46
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6