ethyl 1-[1-(methylsulfanyl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 481426
• 分子式: C20H28F3NO2S
• 平均质量: 403.5020296
• 单一同位素质量: 403.1792848
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(CC2)C(CSC)C)cccc1)(F)(F)F
• Canonical SMILES: CSCC(N1CCC(CC1)(Cc1ccccc1C(F)(F)F)C(=O)OCC)C
• InChI: InChI=1S/C20H28F3NO2S/c1-4-26-18(25)19(9-11-24(12-10-19)15(2)14-27-3)13-16-7-5-6-8-17(16)20(21,22)23/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: OFECUASDRHDEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(methylsulfanyl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(methylsulfanyl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[1-methyl-2-(methylthio)ethyl]-4-[2-(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): 1.9550818
• LogD (pH = 7.4): 3.6575482
• Log P: 4.9871616
• 摩尔折射率: 104.6031 cm^3
• 极化性: 39.883713 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.78
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5