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

• ChemBase编号: 363608
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(C(=O)O)cccn2)CCCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCCN1Cc1ncccc1C(=O)O)C
• InChI: InChI=1S/C17H22N4O3/c1-11(2)15-19-16(24-20-15)14-7-3-4-9-21(14)10-13-12(17(22)23)6-5-8-18-13/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,22,23)
• InChIKey: GKBWHTYDWXTCDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1827555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5157424
• LogD (pH = 7.4): -0.5435644
• Log P: 0.6047217
• 摩尔折射率: 89.4466 cm^3
• 极化性: 33.791065 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: 1.83
• LOG S: -3.17
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5