6,8-dimethyl-2-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 564753
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(N2CCN(Cc3nc4c(c(c3)O)cc(cc4C)C)CC2)nccs1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN(CC1)c1nccs1
• InChI: InChI=1S/C19H22N4OS/c1-13-9-14(2)18-16(10-13)17(24)11-15(21-18)12-22-4-6-23(7-5-22)19-20-3-8-25-19/h3,8-11H,4-7,12H2,1-2H3,(H,21,24)
• InChIKey: OQTMJWBYVFAJEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 6,8-dimethyl-2-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.536463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4137738
• LogD (pH = 7.4): 3.9443302
• Log P: 3.9583292
• 摩尔折射率: 101.2934 cm^3
• 极化性: 39.575623 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.24
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3