5,8-dimethyl-2-{[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 734935
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N1CCN(Cc2nc3c(c(c2)O)c(ccc3C)C)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C21H28N4O3/c1-15-3-4-16(2)20-19(15)18(26)13-17(22-20)14-23-5-7-24(8-6-23)21(27)25-9-11-28-12-10-25/h3-4,13H,5-12,14H2,1-2H3,(H,22,26)
• InChIKey: QARYTKCQQZMYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-{[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-{[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 5,8-dimethyl-2-{[4-(morpholin-4-ylcarbonyl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.354667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6157697
• LogD (pH = 7.4): 1.8419889
• Log P: 1.8463666
• 摩尔折射率: 107.929 cm^3
• 极化性: 42.58956 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.91
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 2