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

• ChemBase编号: 375655
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)25-11-10-24(14-18(25)9-12-26)13-17-7-8-19-20(22-16(3)27)5-4-6-21(19)23-17/h4-8,15,18,26H,9-14H2,1-3H3,(H,22,27)
• InChIKey: RDMAUMXUCPKSEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.530186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5123981
• LogD (pH = 7.4): 0.2209673
• Log P: 1.4416069
• 摩尔折射率: 108.9082 cm^3
• 极化性: 43.19757 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -1.76
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5