N-(2-hydroxyethyl)-1-[1-(quinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 441749
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nnn(c1)C1CCN(c2nc3c(cc2)cccc3)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H22N6O2/c26-12-9-20-19(27)17-13-25(23-22-17)15-7-10-24(11-8-15)18-6-5-14-3-1-2-4-16(14)21-18/h1-6,13,15,26H,7-12H2,(H,20,27)
• InChIKey: AVGGKZYSNWHBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-[1-(quinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-[1-(quinolin-2-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-(1-quinolin-2-ylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0092686
• LogD (pH = 7.4): 1.4501865
• Log P: 1.4603332
• 摩尔折射率: 113.3982 cm^3
• 极化性: 39.148872 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.4
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5