6,8-dimethyl-2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 645875
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(nc(cc1O)CN1CCN(C(=O)c3[nH]ccc3)CC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H24N4O2/c1-14-10-15(2)20-17(11-14)19(26)12-16(23-20)13-24-6-8-25(9-7-24)21(27)18-4-3-5-22-18/h3-5,10-12,22H,6-9,13H2,1-2H3,(H,23,26)
• InChIKey: HNGPSEYGJRMMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 6,8-dimethyl-2-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.536017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.58283
• LogD (pH = 7.4): 2.8011117
• Log P: 2.8051202
• 摩尔折射率: 105.6912 cm^3
• 极化性: 41.220547 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 1.2
• LOG S: -2.88
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3