N-(2-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 618571
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(CN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C23H32N4O2/c1-17(2)8-10-27-12-11-26(16-22(27)9-13-28)15-21-5-4-19-14-20(24-18(3)29)6-7-23(19)25-21/h4-8,14,22,28H,9-13,15-16H2,1-3H3,(H,24,29)
• InChIKey: RUXSYVUMXJFREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[3-(2-hydroxyethyl)-4-(3-methyl-2-buten-1-yl)-1-piperazinyl]methyl}-6-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.302181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5204313
• LogD (pH = 7.4): 1.2532806
• Log P: 2.02947
• 摩尔折射率: 118.859 cm^3
• 极化性: 46.648857 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: 3.32
• LOG S: -2.74
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7