6-methyl-2-{[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 445736
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-15-2-3-18-17(12-15)19(25)13-16(21-18)14-22-4-6-23(7-5-22)20(26)24-8-10-27-11-9-24/h2-3,12-13H,4-11,14H2,1H3,(H,21,25)
• InChIKey: GQRSITQKHCONKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 6-methyl-2-{[4-(morpholin-4-ylcarbonyl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.242056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0978545
• LogD (pH = 7.4): 1.3283026
• Log P: 1.3329452
• 摩尔折射率: 102.8878 cm^3
• 极化性: 40.824753 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: 1.77
• LOG S: -3.41
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 2