3-(2-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrrol-1-yl)benzonitrile

• ChemBase编号: 477611
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1(c(CN2CCN(c3ccncc3)CC2)ccc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)n1cccc1CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H21N5/c22-16-18-3-1-4-20(15-18)26-10-2-5-21(26)17-24-11-13-25(14-12-24)19-6-8-23-9-7-19/h1-10,15H,11-14,17H2
• InChIKey: ZMLRBKFJNVEXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-1H-pyrrol-1-yl)benzonitrile
• IUPAC传统名: 3-(2-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrrol-1-yl)benzonitrile
• 别名: 3-{2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26967913
• LogD (pH = 7.4): 2.0212967
• Log P: 3.1728258
• 摩尔折射率: 114.3439 cm^3
• 极化性: 40.00844 Å^3
• 极化表面积: 48.09 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.42
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 4