ethyl 1-(2-oxo-2-phenylacetyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 434528
• 分子式: C24H24F3NO4
• 平均质量: 447.4468696
• 单一同位素质量: 447.16574291
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C(=O)c1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H24F3NO4/c1-2-32-22(31)23(16-18-10-6-7-11-19(18)24(25,26)27)12-14-28(15-13-23)21(30)20(29)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
• InChIKey: BLAZFJLHYMPCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-oxo-2-phenylacetyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-oxo-2-phenylacetyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[oxo(phenyl)acetyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.718945
• LogD (pH = 7.4): 4.718945
• Log P: 4.718945
• 摩尔折射率: 112.9416 cm^3
• 极化性: 42.53781 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.28
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5