N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 463062
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1nnn(c1)CCN1CCCCC1)C
• InChI: InChI=1S/C22H28N6O2/c1-26(15-17-8-9-20(30-2)21-18(17)7-6-10-23-21)22(29)19-16-28(25-24-19)14-13-27-11-4-3-5-12-27/h6-10,16H,3-5,11-15H2,1-2H3
• InChIKey: ONEGDDIZWIPZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6457087
• LogD (pH = 7.4): 1.0892268
• Log P: 2.29754
• 摩尔折射率: 126.9764 cm^3
• 极化性: 45.119133 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.42
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6