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

• ChemBase编号: 549522
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(onc1c1ccccc1)C1CN(Cc2c(C(=O)O)cccc2)CCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-21(26)18-11-5-4-9-16(18)13-24-12-6-10-17(14-24)20-22-19(23-27-20)15-7-2-1-3-8-15/h1-5,7-9,11,17H,6,10,12-14H2,(H,25,26)
• InChIKey: MCCNTZZJLWFGPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2233598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2917234
• LogD (pH = 7.4): 1.2900323
• Log P: 1.2928851
• 摩尔折射率: 113.967 cm^3
• 极化性: 39.394615 Å^3
• 极化表面积: 79.46 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: 4.08
• LOG S: -5.33
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5