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

• ChemBase编号: 843163
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C22H32N4O2/c1-16(2)13-26-11-10-25(15-19(26)9-12-27)14-18-7-8-20-21(23-17(3)28)5-4-6-22(20)24-18/h4-8,16,19,27H,9-15H2,1-3H3,(H,23,28)
• InChIKey: ZLWRAPYJXHEGFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.530191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2481043
• LogD (pH = 7.4): 0.38237417
• Log P: 1.9125271
• 摩尔折射率: 113.485 cm^3
• 极化性: 45.0427 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: 3.07
• LOG S: -2.14
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6