6,8-dimethyl-2-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 725208
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(onc1C)CC1CCN(Cc2nc3c(c(c2)O)cc(cc3C)C)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C21H26N4O2/c1-13-8-14(2)21-18(9-13)19(26)11-17(23-21)12-25-6-4-16(5-7-25)10-20-22-15(3)24-27-20/h8-9,11,16H,4-7,10,12H2,1-3H3,(H,23,26)
• InChIKey: PULWZODWGNDHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol
• 别名: 6,8-dimethyl-2-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.540898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2134824
• LogD (pH = 7.4): 3.684683
• Log P: 3.888664
• 摩尔折射率: 106.1156 cm^3
• 极化性: 41.144363 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.61
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4