1-(1-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazine dihydrochloride

• ChemBase编号: 258416
• 分子式: C15H19Cl2F3N4O
• 平均质量: 399.2387696
• 单一同位素质量: 398.08880127
• SMILES: n1c(onc1c1cc(C(F)(F)F)ccc1)C(N1CCNCC1)C.Cl.Cl
• Canonical SMILES: CC(c1onc(n1)c1cccc(c1)C(F)(F)F)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C15H17F3N4O.2ClH/c1-10(22-7-5-19-6-8-22)14-20-13(21-23-14)11-3-2-4-12(9-11)15(16,17)18;;/h2-4,9-10,19H,5-8H2,1H3;2*1H
• InChIKey: QDBSJIGUWBZPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazine dihydrochloride
• IUPAC传统名: 1-(1-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazine dihydrochloride
• 别名: 1-(1-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazine dihydrochloride

登记号

• MDL号: MFCD11839810
• PubChem SID: 164314326
• PubChem CID: 42961335

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1421558
• LogD (pH = 7.4): 1.2599642
• Log P: 3.0695484
• 摩尔折射率: 91.1779 cm^3
• 极化性: 30.157488 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 213 - 215°C
• 疏水性(logP): 2.524

产品相关信息

• 纯度: 95%