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

• ChemBase编号: 337420
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C26H32N4O2/c1-19-5-3-4-6-22(19)16-30-13-12-29(18-25(30)11-14-31)17-24-8-7-21-15-23(27-20(2)32)9-10-26(21)28-24/h3-10,15,25,31H,11-14,16-18H2,1-2H3,(H,27,32)
• InChIKey: TUPQORSLIYHYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[3-(2-hydroxyethyl)-4-(2-methylbenzyl)-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): 0.11514798
• LogD (pH = 7.4): 1.8831884
• Log P: 2.9061184
• 摩尔折射率: 129.3946 cm^3
• 极化性: 50.892166 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: 3.75
• LOG S: -2.96
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7