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

• ChemBase编号: 459396
• 分子式: C17H17F3N6O2
• 平均质量: 394.3510896
• 单一同位素质量: 394.13650847
• SMILES: c1(nonc1C)N1CCN(Cc2nc(no2)c2ccc(C(F)(F)F)cc2)CC1
• Canonical SMILES: Cc1nonc1N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6O2/c1-11-16(24-28-22-11)26-8-6-25(7-9-26)10-14-21-15(23-27-14)12-2-4-13(5-3-12)17(18,19)20/h2-5H,6-10H2,1H3
• InChIKey: ZQLUITJPUMYYLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.153036
• LogD (pH = 7.4): 3.5155373
• Log P: 3.5228214
• 摩尔折射率: 107.7528 cm^3
• 极化性: 34.573845 Å^3
• 极化表面积: 84.32 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: 7
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.55
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 4