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

• ChemBase编号: 711580
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12c(nc(cc1O)CN1CCN(Cc3ccncc3)CC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O/c1-16-11-17(2)22-20(12-16)21(27)13-19(24-22)15-26-9-7-25(8-10-26)14-18-3-5-23-6-4-18/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,24,27)
• InChIKey: AXEQRMIKDCBBLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.544336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3222866
• LogD (pH = 7.4): 2.9205148
• Log P: 3.2309668
• 摩尔折射率: 108.5689 cm^3
• 极化性: 43.191277 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.34
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4