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

• ChemBase编号: 795635
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nnn(c1)CC1CN(c2nc3c(cc2)cccc3)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H19N5O2/c24-18(25)16-12-23(21-20-16)11-13-4-3-9-22(10-13)17-8-7-14-5-1-2-6-15(14)19-17/h1-2,5-8,12-13H,3-4,9-11H2,(H,24,25)
• InChIKey: SBQSMZPCPAJNJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0237892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0654714
• LogD (pH = 7.4): -0.044021748
• Log P: 1.2518073
• 摩尔折射率: 105.1062 cm^3
• 极化性: 36.179398 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.47
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4