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

• ChemBase编号: 644701
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(N(CC1)C)CO)c1sccc1
• Canonical SMILES: OCC1CN(CCN1C)Cc1cc2ccc(cc2nc1c1cccs1)OC
• InChI: InChI=1S/C21H25N3O2S/c1-23-7-8-24(13-17(23)14-25)12-16-10-15-5-6-18(26-2)11-19(15)22-21(16)20-4-3-9-27-20/h3-6,9-11,17,25H,7-8,12-14H2,1-2H3
• InChIKey: UPDWHJAKTGEFKK-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-yl)methanol
• IUPAC传统名: (4-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1-methylpiperazin-2-yl)methanol
• 别名: (4-{[7-methoxy-2-(2-thienyl)-3-quinolinyl]methyl}-1-methyl-2-piperazinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.072547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21680738
• LogD (pH = 7.4): 1.989134
• Log P: 2.9416344
• 摩尔折射率: 108.6519 cm^3
• 极化性: 44.942963 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.27
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5