ethyl 3-(2-phenylethyl)-1-(4,4,4-trifluorobutyl)piperidine-3-carboxylate

• ChemBase编号: 817905
• 分子式: C20H28F3NO2
• 平均质量: 371.4370296
• 单一同位素质量: 371.2072138
• SMILES: C1(C(=O)OCC)(CN(CCCC(F)(F)F)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)CCCC(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C20H28F3NO2/c1-2-26-18(25)19(13-10-17-8-4-3-5-9-17)11-6-14-24(16-19)15-7-12-20(21,22)23/h3-5,8-9H,2,6-7,10-16H2,1H3
• InChIKey: AJQHTQDDBYSHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenylethyl)-1-(4,4,4-trifluorobutyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenylethyl)-1-(4,4,4-trifluorobutyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenylethyl)-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): 1.8312063
• LogD (pH = 7.4): 3.4399703
• Log P: 5.014906
• 摩尔折射率: 96.1886 cm^3
• 极化性: 36.835114 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.94
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7