5,8-dimethyl-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 652989
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(c(cc(n1)CN1CCN(CCn3ncnc3)CC1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CN1CCN(CC1)CCn1cncn1)cc2O)C
• InChI: InChI=1S/C20H26N6O/c1-15-3-4-16(2)20-19(15)18(27)11-17(23-20)12-25-7-5-24(6-8-25)9-10-26-14-21-13-22-26/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,23,27)
• InChIKey: GHWLMZSUFMPVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-4-ol
• 别名: 5,8-dimethyl-2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.367068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35389557
• LogD (pH = 7.4): 1.9510475
• Log P: 2.2672274
• 摩尔折射率: 118.2797 cm^3
• 极化性: 41.73276 Å^3
• 极化表面积: 70.31 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.97
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5