2-(5-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 755879
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(nc(no1)C)C1N(Cc2oc(cc2)c2c(C#N)cccc2)CCCC1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C20H20N4O2/c1-14-22-20(26-23-14)18-8-4-5-11-24(18)13-16-9-10-19(25-16)17-7-3-2-6-15(17)12-21/h2-3,6-7,9-10,18H,4-5,8,11,13H2,1H3
• InChIKey: WKNUKMHZBCUGKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0928607
• LogD (pH = 7.4): 3.4134727
• Log P: 3.5416596
• 摩尔折射率: 98.7943 cm^3
• 极化性: 38.284634 Å^3
• 极化表面积: 79.09 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: 0
• Log P: 2.3
• LOG S: -2.96
• 极化表面积: 79.09 Å^2
• 可自由旋转的化学键: 4