4-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 609158
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(noc1)C1CCN(Cc2c3c(ncc2)cccc3)CC1
• Canonical SMILES: c1onc(n1)C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C17H18N4O/c1-2-4-16-15(3-1)14(5-8-18-16)11-21-9-6-13(7-10-21)17-19-12-22-20-17/h1-5,8,12-13H,6-7,9-11H2
• InChIKey: IEDHIQAXICQYRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4411228
• LogD (pH = 7.4): 1.3192244
• Log P: 2.5800157
• 摩尔折射率: 85.5587 cm^3
• 极化性: 33.415585 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 1.41
• LOG S: -1.54
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3