2-(5-{[4-(3-fluoropyridin-2-yl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 712534
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(oc(cc1)CN1CCN(c2ncccc2F)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCN(CC1)c1ncccc1F
• InChI: InChI=1S/C21H19FN4O/c22-19-6-3-9-24-21(19)26-12-10-25(11-13-26)15-17-7-8-20(27-17)18-5-2-1-4-16(18)14-23/h1-9H,10-13,15H2
• InChIKey: ATOJBWNSHQAZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(3-fluoropyridin-2-yl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[4-(3-fluoropyridin-2-yl)piperazin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[4-(3-fluoropyridin-2-yl)piperazin-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): 2.1394176
• LogD (pH = 7.4): 3.5085857
• Log P: 3.6559386
• 摩尔折射率: 102.6485 cm^3
• 极化性: 39.46769 Å^3
• 极化表面积: 56.3 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: 3.3
• LOG S: -3.92
• 极化表面积: 56.3 Å^2
• 可自由旋转的化学键: 4