2-(3-{[2-(8-methylquinolin-5-yl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 522365
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n(CC2CN(CCC2)CCO)ccn1)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: OCCN1CCCC(C1)Cn1ccnc1c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H26N4O/c1-16-6-7-19(18-5-2-8-22-20(16)18)21-23-9-11-25(21)15-17-4-3-10-24(14-17)12-13-26/h2,5-9,11,17,26H,3-4,10,12-15H2,1H3
• InChIKey: DAEOVXMFNXMCKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(8-methylquinolin-5-yl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{[2-(8-methylquinolin-5-yl)imidazol-1-yl]methyl}piperidin-1-yl)ethanol
• 别名: 2-(3-{[2-(8-methylquinolin-5-yl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1711125
• LogD (pH = 7.4): 0.6194066
• Log P: 2.6131597
• 摩尔折射率: 114.4362 cm^3
• 极化性: 41.912292 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.79
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5