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

• ChemBase编号: 609473
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: c1(oc(CN2C(c3cnccc3)CCCC2)cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H21N3O/c23-14-17-6-1-2-8-20(17)22-11-10-19(26-22)16-25-13-4-3-9-21(25)18-7-5-12-24-15-18/h1-2,5-8,10-12,15,21H,3-4,9,13,16H2
• InChIKey: BMGNAMFSYOCANY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0800564
• LogD (pH = 7.4): 2.850897
• Log P: 3.8151457
• 摩尔折射率: 101.9948 cm^3
• 极化性: 40.569252 Å^3
• 极化表面积: 53.06 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.24
• 极化表面积: 53.06 Å^2
• 可自由旋转的化学键: 4