ethyl 1-(4,4,4-trifluoro-3-hydroxybutyl)piperidine-4-carboxylate

• ChemBase编号: 95209
• 分子式: C12H20F3NO3
• 平均质量: 283.2873096
• 单一同位素质量: 283.13952817
• SMILES: N1(CCC(C(F)(F)F)O)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CCC(C(F)(F)F)O
• InChI: InChI=1S/C12H20F3NO3/c1-2-19-11(18)9-3-6-16(7-4-9)8-5-10(17)12(13,14)15/h9-10,17H,2-8H2,1H3
• InChIKey: YBEWSDMAHZCIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4,4,4-trifluoro-3-hydroxybutyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(4,4,4-trifluoro-3-hydroxybutyl)piperidine-4-carboxylate
• 别名: Ethyl 1-(4,4,4-trifluoro-3-hydroxybutyl)piperidine-4-carboxylate

登记号

• MDL号: MFCD00661791
• PubChem SID: 162081859
• PubChem CID: 2779403

理论计算性质

• Acid pKa: 11.366722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96537596
• LogD (pH = 7.4): 0.71916395
• Log P: 1.1507032
• 摩尔折射率: 64.1657 cm^3
• 极化性: 24.45744 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true