2-{2-oxo-4-[2-(pyridin-2-ylsulfanyl)propanoyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 768879
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: N1(C(=O)CN(C(=O)C(Sc2ncccc2)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)C(Sc1ccccn1)C
• InChI: InChI=1S/C19H18N4O2S/c1-14(26-17-8-4-5-9-21-17)19(25)22-10-11-23(18(24)13-22)16-7-3-2-6-15(16)12-20/h2-9,14H,10-11,13H2,1H3
• InChIKey: YIBZUBUQLHEZQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-4-[2-(pyridin-2-ylsulfanyl)propanoyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{2-oxo-4-[2-(pyridin-2-ylsulfanyl)propanoyl]piperazin-1-yl}benzonitrile
• 别名: 2-{2-oxo-4-[2-(2-pyridinylthio)propanoyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.269451
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8124008
• LogD (pH = 7.4): 1.814961
• Log P: 1.8149937
• 摩尔折射率: 100.5456 cm^3
• 极化性: 38.49241 Å^3
• 极化表面积: 77.3 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: 1.74
• LOG S: -3.62
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 4