6-methyl-2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 820651
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc(no1)C)C1N(Cc2nc3c(c(c2)O)cc(cc3)C)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H22N4O2/c1-12-6-7-16-15(9-12)18(24)10-14(21-16)11-23-8-4-3-5-17(23)19-20-13(2)22-25-19/h6-7,9-10,17H,3-5,8,11H2,1-2H3,(H,21,24)
• InChIKey: QWBAYXLFJIDSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-methyl-2-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.242114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.257116
• LogD (pH = 7.4): 3.6252477
• Log P: 3.6335514
• 摩尔折射率: 96.0893 cm^3
• 极化性: 37.613686 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.93
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3