ethyl 1-(2-phenylethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 612456
• 分子式: C24H28F3NO2
• 平均质量: 419.4798296
• 单一同位素质量: 419.2072138
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(CC2)CCc2ccccc2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCc1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H28F3NO2/c1-2-30-22(29)23(18-20-9-6-10-21(17-20)24(25,26)27)12-15-28(16-13-23)14-11-19-7-4-3-5-8-19/h3-10,17H,2,11-16,18H2,1H3
• InChIKey: UYDLTQHCZVHIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-phenylethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-phenylethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(2-phenylethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7551122
• LogD (pH = 7.4): 4.4557548
• Log P: 5.791352
• 摩尔折射率: 112.426 cm^3
• 极化性: 42.60592 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.67
• LOG S: -6.57
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6