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

• ChemBase编号: 352057
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(CN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C22H32N4O2/c1-16(2)13-26-10-9-25(15-21(26)8-11-27)14-20-5-4-18-12-19(23-17(3)28)6-7-22(18)24-20/h4-7,12,16,21,27H,8-11,13-15H2,1-3H3,(H,23,28)
• InChIKey: PAEWQLQHKPCFDI-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-6-yl)acetamide
• IUPAC传统名: N-(2-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]methyl}-6-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.302183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2524407
• LogD (pH = 7.4): 0.37635008
• Log P: 1.9125271
• 摩尔折射率: 113.485 cm^3
• 极化性: 45.040146 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: -2.3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6