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

• ChemBase编号: 598856
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCN(C(=O)N)CC1)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCN(CC1)C(=O)N)c1cccs1
• InChI: InChI=1S/C20H22N4OS/c1-14-4-5-15-12-16(13-23-6-8-24(9-7-23)20(21)25)19(22-17(15)11-14)18-3-2-10-26-18/h2-5,10-12H,6-9,13H2,1H3,(H2,21,25)
• InChIKey: AJNIEHBHSBZJBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4769546
• LogD (pH = 7.4): 2.9405048
• Log P: 3.1364107
• 摩尔折射率: 104.2153 cm^3
• 极化性: 42.538177 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3