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

• ChemBase编号: 671235
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1c(c(CN2C(C(=O)N(CC2)C)C)cc2c1cc(cc2)OC)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCN(C(=O)C1C)C)c1cccs1
• InChI: InChI=1S/C21H23N3O2S/c1-14-21(25)23(2)8-9-24(14)13-16-11-15-6-7-17(26-3)12-18(15)22-20(16)19-5-4-10-27-19/h4-7,10-12,14H,8-9,13H2,1-3H3
• InChIKey: GAUOUFCJYLJHKA-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}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1,3-dimethylpiperazin-2-one
• 别名: 4-{[7-methoxy-2-(2-thienyl)-3-quinolinyl]methyl}-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0780127
• LogD (pH = 7.4): 3.1718764
• Log P: 3.2404819
• 摩尔折射率: 106.8644 cm^3
• 极化性: 43.990093 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: 3.09
• LOG S: -4.62
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4