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

• ChemBase编号: 862809
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C23H32N4O2/c1-17(29)24-22-7-4-8-23-21(22)10-9-18(25-23)15-26-12-13-27(19-5-2-3-6-19)20(16-26)11-14-28/h4,7-10,19-20,28H,2-3,5-6,11-16H2,1H3,(H,24,29)
• InChIKey: GESYFGOCQWHNIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.530194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1964936
• LogD (pH = 7.4): 0.38239324
• Log P: 2.0229259
• 摩尔折射率: 116.154 cm^3
• 极化性: 46.152245 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -2.48
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6