1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[(2-fluorophenyl)methyl]piperazine

• ChemBase编号: 371235
• 分子式: C15H19FN4O
• 平均质量: 290.3359632
• 单一同位素质量: 290.15428947
• SMILES: c1(oc(nn1)CC)N1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C15H19FN4O/c1-2-14-17-18-15(21-14)20-9-7-19(8-10-20)11-12-5-3-4-6-13(12)16/h3-6H,2,7-11H2,1H3
• InChIKey: ATKPWEJSKZIPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[(2-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[(2-fluorophenyl)methyl]piperazine
• 别名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-(2-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3558921
• LogD (pH = 7.4): 2.245646
• Log P: 2.2848747
• 摩尔折射率: 80.8322 cm^3
• 极化性: 29.468052 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.24
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4