N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 762353
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1nnn(c1)CC1CCCNC1)ccc2
• InChI: InChI=1S/C21H26N6O2/c1-15-7-8-17-5-2-6-19(20(17)24-15)29-11-10-23-21(28)18-14-27(26-25-18)13-16-4-3-9-22-12-16/h2,5-8,14,16,22H,3-4,9-13H2,1H3,(H,23,28)
• InChIKey: FUCSPWFTSXMXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.720074
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6755139
• LogD (pH = 7.4): -1.1998891
• Log P: 1.4072301
• 摩尔折射率: 120.8621 cm^3
• 极化性: 43.202953 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.73
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7