2-methyl-8-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}quinoline

• ChemBase编号: 566179
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c2n(c3c4nc(ccc4ccc3)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1ccc2c(n1)c(ccc2)n1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C20H21N7/c1-14-5-6-15-3-2-4-18(19(15)23-14)26-12-11-22-20(26)17-13-27(25-24-17)16-7-9-21-10-8-16/h2-6,11-13,16,21H,7-10H2,1H3
• InChIKey: WCSNRNDFHGGVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}quinoline
• IUPAC传统名: 2-methyl-8-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}quinoline
• 别名: 2-methyl-8-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]quinoline

理论计算性质

Provided by Chembridge

• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.82

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1480951
• LogD (pH = 7.4): -0.48227194
• Log P: 2.1267982
• 摩尔折射率: 134.6656 cm^3
• 极化性: 41.977028 Å^3
• 极化表面积: 73.45 Å^2