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

• ChemBase编号: 459450
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1c(c(CN2C(C(=O)NCC2)C)cc2c1cc(cc2)OC)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCNC(=O)C1C)c1cccs1
• InChI: InChI=1S/C20H21N3O2S/c1-13-20(24)21-7-8-23(13)12-15-10-14-5-6-16(25-2)11-17(14)22-19(15)18-4-3-9-26-18/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,21,24)
• InChIKey: DELZLAACCUGMQQ-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}-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-3-methylpiperazin-2-one
• 别名: 4-{[7-methoxy-2-(2-thienyl)-3-quinolinyl]methyl}-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.134936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0358171
• LogD (pH = 7.4): 2.972182
• Log P: 3.0168056
• 摩尔折射率: 101.9677 cm^3
• 极化性: 42.144646 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.03
• LOG S: -3.61
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4