4-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 677174
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(=O)N(CC1)C)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCN(C(=O)C1)C)c1cccs1
• InChI: InChI=1S/C20H21N3O2S/c1-22-7-8-23(13-19(22)24)12-15-10-14-5-6-16(25-2)11-17(14)21-20(15)18-4-3-9-26-18/h3-6,9-11H,7-8,12-13H2,1-2H3
• InChIKey: MFGXVDCQHFUMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1-methylpiperazin-2-one
• 别名: 4-{[7-methoxy-2-(2-thienyl)-3-quinolinyl]methyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7361299
• LogD (pH = 7.4): 2.6318383
• Log P: 2.6717176
• 摩尔折射率: 102.3705 cm^3
• 极化性: 42.144646 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.1
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4