2-(4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 447379
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCN(CC(=O)N)CC1)c1sccc1
• Canonical SMILES: NC(=O)CN1CCN(CC1)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C21H24N4OS/c1-15-4-5-16-12-17(13-24-6-8-25(9-7-24)14-20(22)26)21(23-18(16)11-15)19-3-2-10-27-19/h2-5,10-12H,6-9,13-14H2,1H3,(H2,22,26)
• InChIKey: QGKWJNZTMGUPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: 2-(4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-1-yl)acetamide
• 别名: 2-(4-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.328503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6858202
• LogD (pH = 7.4): 2.404447
• Log P: 2.9141026
• 摩尔折射率: 109.1742 cm^3
• 极化性: 44.788105 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.61
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5