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

• ChemBase编号: 833275
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1c(c(CN2C(CN(CC2)C)CO)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: OCC1CN(C)CCN1Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C21H25N3OS/c1-15-5-6-16-11-17(12-24-8-7-23(2)13-18(24)14-25)21(22-19(16)10-15)20-4-3-9-26-20/h3-6,9-11,18,25H,7-8,12-14H2,1-2H3
• InChIKey: HQCCMKMPQMGEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-2-yl)methanol
• IUPAC传统名: (4-methyl-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperazin-2-yl)methanol
• 别名: (4-methyl-1-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-2-piperazinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.071377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8912579
• LogD (pH = 7.4): 2.6635263
• Log P: 3.612727
• 摩尔折射率: 107.2299 cm^3
• 极化性: 44.227016 Å^3
• 极化表面积: 39.6 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: 3.0
• LOG S: -3.43
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4