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

• ChemBase编号: 850874
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1c(c(CN2C(C(=O)N(CC2)C)C)cc2c1c(ccc2)C)c1sccc1
• Canonical SMILES: O=C1N(C)CCN(C1C)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C21H23N3OS/c1-14-6-4-7-16-12-17(13-24-10-9-23(3)21(25)15(24)2)20(22-19(14)16)18-8-5-11-26-18/h4-8,11-12,15H,9-10,13H2,1-3H3
• InChIKey: XMXSXLIILLCPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-2-one
• 别名: 1,3-dimethyl-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): 2.6684523
• LogD (pH = 7.4): 3.8292081
• Log P: 3.9115744
• 摩尔折射率: 105.4424 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3