2-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 362861
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(onc1c1ccccc1)N1CCN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCN(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c25-19(26)17-9-5-4-8-16(17)14-23-10-12-24(13-11-23)20-21-18(22-27-20)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,25,26)
• InChIKey: VAFOWODYQOZJHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.235922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2927397
• LogD (pH = 7.4): 1.110818
• Log P: 1.2908266
• 摩尔折射率: 113.906 cm^3
• 极化性: 38.770615 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.43
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5