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

• ChemBase编号: 451593
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(nc(on1)CNC1CCN(c2c(C#N)cccn2)CC1)c1occc1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H18N6O2/c19-11-13-3-1-7-20-18(13)24-8-5-14(6-9-24)21-12-16-22-17(23-26-16)15-4-2-10-25-15/h1-4,7,10,14,21H,5-6,8-9,12H2
• InChIKey: NTVKWLNCTXMNHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16792548
• LogD (pH = 7.4): 1.8081053
• Log P: 2.1716316
• 摩尔折射率: 106.8789 cm^3
• 极化性: 36.13652 Å^3
• 极化表面积: 104.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.04
• 极化表面积: 104.01 Å^2
• 可自由旋转的化学键: 5