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

• ChemBase编号: 616710
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: c1(nnn(c1)CC1CN(c2c(nccn2)OC)CCC1)C(=O)O
• Canonical SMILES: COc1nccnc1N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C14H18N6O3/c1-23-13-12(15-4-5-16-13)19-6-2-3-10(7-19)8-20-9-11(14(21)22)17-18-20/h4-5,9-10H,2-3,6-8H2,1H3,(H,21,22)
• InChIKey: RCWRIUVBYDEJJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0406685
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.3604604
• LogD (pH = 7.4): -2.3919458
• Log P: 0.89977133
• 摩尔折射率: 93.6478 cm^3
• 极化性: 30.443047 Å^3
• 极化表面积: 106.26 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: 7
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.63
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5