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

• ChemBase编号: 697035
• 分子式: C20H20ClFN4O
• 平均质量: 386.8504032
• 单一同位素质量: 386.13096718
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C20H20ClFN4O/c21-16-5-3-6-17(13-16)26-10-8-25(9-11-26)14-20-23-19(24-27-20)12-15-4-1-2-7-18(15)22/h1-7,13H,8-12,14H2
• InChIKey: GUXMXSPUEZMBIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1806607
• LogD (pH = 7.4): 4.7305384
• Log P: 4.7448854
• 摩尔折射率: 105.4599 cm^3
• 极化性: 39.083675 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: 3.76
• LOG S: -4.26
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5