1-(5-propyl-1,3,4-oxadiazol-2-yl)-4-(2,2,2-trifluoroethyl)piperazine

• ChemBase编号: 645215
• 分子式: C11H17F3N4O
• 平均质量: 278.2740896
• 单一同位素质量: 278.13544584
• SMILES: c1(oc(nn1)CCC)N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C11H17F3N4O/c1-2-3-9-15-16-10(19-9)18-6-4-17(5-7-18)8-11(12,13)14/h2-8H2,1H3
• InChIKey: JJFPFLNGZLIVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propyl-1,3,4-oxadiazol-2-yl)-4-(2,2,2-trifluoroethyl)piperazine
• IUPAC传统名: 1-(5-propyl-1,3,4-oxadiazol-2-yl)-4-(2,2,2-trifluoroethyl)piperazine
• 别名: 1-(5-propyl-1,3,4-oxadiazol-2-yl)-4-(2,2,2-trifluoroethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.81734
• LogD (pH = 7.4): 1.8173641
• Log P: 1.8173645
• 摩尔折射率: 66.0543 cm^3
• 极化性: 23.357649 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.56
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5