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

• ChemBase编号: 347509
• 分子式: C20H25F6NO2
• 平均质量: 425.4084192
• 单一同位素质量: 425.17894837
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C(CC(F)(F)F)C)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(CC(F)(F)F)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H25F6NO2/c1-3-29-17(28)18(13-15-6-4-5-7-16(15)20(24,25)26)8-10-27(11-9-18)14(2)12-19(21,22)23/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: MRQSPFWFUKNWMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7390592
• LogD (pH = 7.4): 4.5013294
• Log P: 5.13664
• 摩尔折射率: 97.3791 cm^3
• 极化性: 36.324738 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: 4.34
• LOG S: -4.11
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5