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

• ChemBase编号: 817588
• 分子式: C18H24F3NO3
• 平均质量: 359.3832696
• 单一同位素质量: 359.17082829
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(CC2)CCO)cccc1)(F)(F)F
• Canonical SMILES: OCCN1CCC(CC1)(Cc1ccccc1C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C18H24F3NO3/c1-2-25-16(24)17(7-9-22(10-8-17)11-12-23)13-14-5-3-4-6-15(14)18(19,20)21/h3-6,23H,2,7-13H2,1H3
• InChIKey: DKCUZNUZTWIMDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56057316
• LogD (pH = 7.4): 2.3304818
• Log P: 3.0881155
• 摩尔折射率: 89.3507 cm^3
• 极化性: 33.847866 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.03
• LOG S: -2.38
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5