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

• ChemBase编号: 543434
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c(noc1)C1CCN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C15H17N3O3/c19-15(20)13-4-2-1-3-12(13)9-18-7-5-11(6-8-18)14-16-10-21-17-14/h1-4,10-11H,5-9H2,(H,19,20)
• InChIKey: VUOBPKRHOWNNRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2410853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9298127
• LogD (pH = 7.4): -0.9519263
• Log P: -0.9291877
• 摩尔折射率: 78.8936 cm^3
• 极化性: 29.1576 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.34
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4