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

• ChemBase编号: 542038
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(oc(cc1)CN1CCC(Oc2cnccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H21N3O2/c23-14-17-4-1-2-6-21(17)22-8-7-20(27-22)16-25-12-9-18(10-13-25)26-19-5-3-11-24-15-19/h1-8,11,15,18H,9-10,12-13,16H2
• InChIKey: UWHDMWULGSBWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[4-(pyridin-3-yloxy)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): 0.17829996
• LogD (pH = 7.4): 1.9924695
• Log P: 2.8327508
• 摩尔折射率: 103.5542 cm^3
• 极化性: 41.21909 Å^3
• 极化表面积: 62.29 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: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.82
• 极化表面积: 62.29 Å^2
• 可自由旋转的化学键: 5