4-{5-methyl-2-oxo-4-[2-(pyridin-4-ylsulfanyl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 573247
• 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)CSc2ccncc2)C(C1)C)c1ccc(C#N)cc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CSc1ccncc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H18N4O2S/c1-14-11-23(16-4-2-15(10-20)3-5-16)18(24)12-22(14)19(25)13-26-17-6-8-21-9-7-17/h2-9,14H,11-13H2,1H3
• InChIKey: ZTISJMLLEUSROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-2-oxo-4-[2-(pyridin-4-ylsulfanyl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{5-methyl-2-oxo-4-[2-(pyridin-4-ylsulfanyl)acetyl]piperazin-1-yl}benzonitrile
• 别名: 4-{5-methyl-2-oxo-4-[(4-pyridinylthio)acetyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.2882185
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9664096
• LogD (pH = 7.4): 1.0668582
• Log P: 1.068347
• 摩尔折射率: 100.157 cm^3
• 极化性: 38.474186 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: 1.63
• LOG S: -3.53
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 4