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

• ChemBase编号: 839649
• 分子式: C20H28F3NO3
• 平均质量: 387.4364296
• 单一同位素质量: 387.20212842
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(CC2)C(COC)C)cccc1)(F)(F)F
• Canonical SMILES: COCC(N1CCC(CC1)(Cc1ccccc1C(F)(F)F)C(=O)OCC)C
• InChI: InChI=1S/C20H28F3NO3/c1-4-27-18(25)19(9-11-24(12-10-19)15(2)14-26-3)13-16-7-5-6-8-17(16)20(21,22)23/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: JUCBRWPNSOELNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-methoxypropan-2-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methoxypropan-2-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(2-methoxy-1-methylethyl)-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): 1.3243394
• LogD (pH = 7.4): 3.0849385
• Log P: 4.147817
• 摩尔折射率: 98.5207 cm^3
• 极化性: 37.559864 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.77
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5