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

• ChemBase编号: 772492
• 分子式: C20H20ClFN4O
• 平均质量: 386.8504032
• 单一同位素质量: 386.13096718
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H20ClFN4O/c21-16-6-2-1-5-15(16)13-19-23-20(27-24-19)14-25-9-11-26(12-10-25)18-8-4-3-7-17(18)22/h1-8H,9-14H2
• InChIKey: ZKSDJGBWCPJDHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.415746
• LogD (pH = 7.4): 4.738729
• Log P: 4.7448854
• 摩尔折射率: 105.4599 cm^3
• 极化性: 39.0859 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: 3.53
• LOG S: -4.27
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5