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

• ChemBase编号: 608789
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(onc1c1ccccc1)C1CN(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c25-20(26)16-9-4-10-21-17(16)13-24-11-5-8-15(12-24)19-22-18(23-27-19)14-6-2-1-3-7-14/h1-4,6-7,9-10,15H,5,8,11-13H2,(H,25,26)
• InChIKey: DUCJRDZLHRXNBX-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}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.167302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23191318
• LogD (pH = 7.4): 0.16403797
• Log P: 0.23085928
• 摩尔折射率: 111.2879 cm^3
• 极化性: 38.507915 Å^3
• 极化表面积: 92.35 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: 7
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.89
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5