ethyl 3-[(2-fluorophenyl)methyl]-1-(4,4,4-trifluorobutyl)piperidine-3-carboxylate

• ChemBase编号: 482398
• 分子式: C19H25F4NO2
• 平均质量: 375.4009128
• 单一同位素质量: 375.18214193
• SMILES: C1(C(=O)OCC)(Cc2c(F)cccc2)CN(CCCC(F)(F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)CCCC(F)(F)F)Cc1ccccc1F
• InChI: InChI=1S/C19H25F4NO2/c1-2-26-17(25)18(13-15-7-3-4-8-16(15)20)9-5-11-24(14-18)12-6-10-19(21,22)23/h3-4,7-8H,2,5-6,9-14H2,1H3
• InChIKey: CMWCJOFZPGFDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(4,4,4-trifluorobutyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(4,4,4-trifluorobutyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(4,4,4-trifluorobutyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9186921
• LogD (pH = 7.4): 3.6833622
• Log P: 4.713039
• 摩尔折射率: 91.804 cm^3
• 极化性: 34.783894 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: 4.7
• LOG S: -4.02
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6