ethyl 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanoate

• ChemBase编号: 96610
• 分子式: C15H20F3N3O2
• 平均质量: 331.3334096
• 单一同位素质量: 331.15076156
• SMILES: N1(c2ncc(cc2)C(F)(F)F)CCN(CC1)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C15H20F3N3O2/c1-3-23-14(22)11(2)20-6-8-21(9-7-20)13-5-4-12(10-19-13)15(16,17)18/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: DTOUWJLITNREJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanoate
• IUPAC传统名: ethyl 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanoate
• 别名: ethyl 2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}propanoate

登记号

• MDL号: MFCD01764805
• PubChem SID: 162083259
• PubChem CID: 2781796

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3803856
• LogD (pH = 7.4): 2.7261353
• Log P: 2.7324924
• 摩尔折射率: 80.7632 cm^3
• 极化性: 29.869696 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true