1-{[1-(5-carbamoylpyridin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 612888
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c1(nnn(c1)CC1CN(c2ncc(C(=O)N)cc2)CCC1)C(=O)O
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C15H18N6O3/c16-14(22)11-3-4-13(17-6-11)20-5-1-2-10(7-20)8-21-9-12(15(23)24)18-19-21/h3-4,6,9-10H,1-2,5,7-8H2,(H2,16,22)(H,23,24)
• InChIKey: JZBHRHNRSPEJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(5-carbamoylpyridin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(5-carbamoylpyridin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[5-(aminocarbonyl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0186503
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4652697
• LogD (pH = 7.4): -2.6923785
• Log P: -0.82639176
• 摩尔折射率: 98.1064 cm^3
• 极化性: 31.64275 Å^3
• 极化表面积: 127.23 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: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.09
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 5