1-{[1-(3-cyanopyridin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 849394
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(nnn(c1)CC1CN(c2c(C#N)cccn2)CCC1)C(=O)O
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C15H16N6O2/c16-7-12-4-1-5-17-14(12)20-6-2-3-11(8-20)9-21-10-13(15(22)23)18-19-21/h1,4-5,10-11H,2-3,6,8-9H2,(H,22,23)
• InChIKey: ZEPFASFHNVNGFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2440057
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.71966475
• LogD (pH = 7.4): -1.7543353
• Log P: 1.213188
• 摩尔折射率: 94.7496 cm^3
• 极化性: 30.5901 Å^3
• 极化表面积: 107.93 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: 1
• Log P: 0.72
• LOG S: -2.36
• 极化表面积: 107.93 Å^2
• 可自由旋转的化学键: 4