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

• ChemBase编号: 377595
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nnn(c1)CC1CN(c2nc3c(nc2)cccc3)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H18N6O2/c24-17(25)15-11-23(21-20-15)10-12-4-3-7-22(9-12)16-8-18-13-5-1-2-6-14(13)19-16/h1-2,5-6,8,11-12H,3-4,7,9-10H2,(H,24,25)
• InChIKey: IZTRWEMQJONILP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2344177
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.034659028
• LogD (pH = 7.4): -1.0672598
• Log P: 1.903214
• 摩尔折射率: 102.5773 cm^3
• 极化性: 35.305927 Å^3
• 极化表面积: 97.03 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: 0.6
• LOG S: -2.18
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4