2-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinolin-8-ol

• ChemBase编号: 695594
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c2c(O)cccc2ccc1CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C21H24N4O/c1-16-14-19(8-9-22-16)25-11-3-10-24(12-13-25)15-18-7-6-17-4-2-5-20(26)21(17)23-18/h2,4-9,14,26H,3,10-13,15H2,1H3
• InChIKey: ZPIRZMZAXAPFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinolin-8-ol
• IUPAC传统名: 2-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinolin-8-ol
• 别名: 2-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.515708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.01947
• LogD (pH = 7.4): 0.860063
• Log P: 2.0554366
• 摩尔折射率: 103.8293 cm^3
• 极化性: 41.030743 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.46
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3