6,8-dimethyl-2-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 566820
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c12c(nc(cc1O)CN1C(CCN3CCN(CC3)C)CCCC1)c(cc(c2)C)C
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C24H36N4O/c1-18-14-19(2)24-22(15-18)23(29)16-20(25-24)17-28-8-5-4-6-21(28)7-9-27-12-10-26(3)11-13-27/h14-16,21H,4-13,17H2,1-3H3,(H,25,29)
• InChIKey: NCJXOKKMPJJEII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.687788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4345878
• LogD (pH = 7.4): 1.9487914
• Log P: 3.7129037
• 摩尔折射率: 120.8099 cm^3
• 极化性: 48.19922 Å^3
• 极化表面积: 42.84 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: 3.33
• LOG S: -3.93
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5