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

• ChemBase编号: 608263
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(CC2)C)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3NO2/c1-3-23-15(22)16(8-10-21(2)11-9-16)12-13-6-4-5-7-14(13)17(18,19)20/h4-7H,3,8-12H2,1-2H3
• InChIKey: QPIFKORTVSWILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-methyl-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-methyl-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): 1.11599
• LogD (pH = 7.4): 2.8899076
• Log P: 3.7782176
• 摩尔折射率: 83.0584 cm^3
• 极化性: 31.343897 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -2.41
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3