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

• ChemBase编号: 399199
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nnn(c1)C1CN(c2c3c(nc(c2)C)cccc3)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C20H24N6O2/c1-14-11-19(16-6-2-3-7-17(16)22-14)25-9-4-5-15(12-25)26-13-18(23-24-26)20(28)21-8-10-27/h2-3,6-7,11,13,15,27H,4-5,8-10,12H2,1H3,(H,21,28)
• InChIKey: XOQFFQJEBTUJQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6938095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33513698
• LogD (pH = 7.4): 0.26635465
• Log P: 1.4546489
• 摩尔折射率: 117.4554 cm^3
• 极化性: 40.90902 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: 0.66
• LOG S: -2.54
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5