2-(3-cyanopiperidin-1-yl)-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 685010
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C13H15N3O2/c1-9-4-5-11(13(17)18)12(15-9)16-6-2-3-10(7-14)8-16/h4-5,10H,2-3,6,8H2,1H3,(H,17,18)
• InChIKey: BJDOBGJPUDABSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyanopiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-(3-cyanopiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
• 别名: 2-(3-cyano-1-piperidinyl)-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 3.0996563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.692685
• LogD (pH = 7.4): -0.96954525
• Log P: 1.0581281
• 摩尔折射率: 67.6981 cm^3
• 极化性: 24.853743 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.0
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2