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

• ChemBase编号: 503351
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: N1(C(CN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C26H32N4O2/c1-20(32)27-23-9-10-26-22(17-23)7-8-24(28-26)18-29-14-15-30(25(19-29)12-16-31)13-11-21-5-3-2-4-6-21/h2-10,17,25,31H,11-16,18-19H2,1H3,(H,27,32)
• InChIKey: LSTVJHBFQVESCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.302182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13417386
• LogD (pH = 7.4): 1.6306913
• Log P: 2.681358
• 摩尔折射率: 129.1084 cm^3
• 极化性: 50.895065 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.62
• LOG S: -3.39
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 8