1-ethyl-4-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 471680
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(=O)N(CC1)CC)c1sccc1
• Canonical SMILES: CCN1CCN(CC1=O)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C21H23N3OS/c1-3-24-10-9-23(14-19(24)25)13-17-12-16-7-4-6-15(2)20(16)22-21(17)18-8-5-11-26-18/h4-8,11-12H,3,9-10,13-14H2,1-2H3
• InChIKey: GRMGWEUNVWLPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-ethyl-4-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-2-one
• 别名: 1-ethyl-4-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6265807
• LogD (pH = 7.4): 3.6439273
• Log P: 3.699618
• 摩尔折射率: 105.6971 cm^3
• 极化性: 43.269016 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.72
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4