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

• ChemBase编号: 332429
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCOCC1)C1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-15-2-3-19-18(12-15)20(25)13-17(22-19)14-23-6-4-16(5-7-23)21(26)24-8-10-27-11-9-24/h2-3,12-13,16H,4-11,14H2,1H3,(H,22,25)
• InChIKey: RZOHXTWLHLNUBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.252609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.120678574
• LogD (pH = 7.4): 1.6254375
• Log P: 1.858645
• 摩尔折射率: 104.0939 cm^3
• 极化性: 41.53252 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3