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

• ChemBase编号: 419906
• 分子式: C15H20N6O4
• 平均质量: 348.3571
• 单一同位素质量: 348.15460315
• SMILES: c1(nnn(c1)CC1CN(c2nc(nc(c2)OC)OC)CCC1)C(=O)O
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C15H20N6O4/c1-24-13-6-12(16-15(17-13)25-2)20-5-3-4-10(7-20)8-21-9-11(14(22)23)18-19-21/h6,9-10H,3-5,7-8H2,1-2H3,(H,22,23)
• InChIKey: GZOXRHDCVMPYAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9533885
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -0.3220524
• LogD (pH = 7.4): -1.357252
• Log P: 1.022437
• 摩尔折射率: 101.0351 cm^3
• 极化性: 33.001736 Å^3
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.85
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 6