N-(2-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase编号: 471954
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C23H34N4O2/c1-17(29)24-21-6-5-7-22-20(21)9-8-18(25-22)14-26-11-12-27(16-23(2,3)4)19(15-26)10-13-28/h5-9,19,28H,10-16H2,1-4H3,(H,24,29)
• InChIKey: CCDOFGMRUMUMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-5-yl)acetamide
• IUPAC传统名: N-(2-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-5-yl)acetamide
• 别名: N-(2-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-5-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.530189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.78810287
• LogD (pH = 7.4): 0.894542
• Log P: 2.2905278
• 摩尔折射率: 117.8831 cm^3
• 极化性: 46.887978 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: 3.38
• LOG S: -2.19
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7