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

• ChemBase编号: 725786
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(onc1CC(C)C)C1CN(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)Cc1ncccc1C(=O)O)C
• InChI: InChI=1S/C18H24N4O3/c1-12(2)9-16-20-17(25-21-16)13-5-4-8-22(10-13)11-15-14(18(23)24)6-3-7-19-15/h3,6-7,12-13H,4-5,8-11H2,1-2H3,(H,23,24)
• InChIKey: UUFOCGFQPZQFGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.182456
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21107998
• LogD (pH = 7.4): -0.36252138
• Log P: -0.21295722
• 摩尔折射率: 94.2777 cm^3
• 极化性: 35.549656 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.42
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6