6-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 334627
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(nnc[nH]1)C1CN(Cc2nc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C14H17N5O2/c20-14(21)12-5-1-4-11(17-12)8-19-6-2-3-10(7-19)13-15-9-16-18-13/h1,4-5,9-10H,2-3,6-8H2,(H,20,21)(H,15,16,18)
• InChIKey: JSCOQFSGNQICRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3571308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4158258
• LogD (pH = 7.4): -2.6165419
• Log P: -2.4191258
• 摩尔折射率: 78.0597 cm^3
• 极化性: 29.099064 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -1.82
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4