2-{4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 358154
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1(C(=O)CN(C(=O)Cc2sc(nc2C)C)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-10-23(16-7-5-4-6-15(16)9-20)19(25)11-22(12)18(24)8-17-13(2)21-14(3)26-17/h4-7,12H,8,10-11H2,1-3H3
• InChIKey: FQAIKJIAPJFRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.258721
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1726881
• LogD (pH = 7.4): 1.1745446
• Log P: 1.1745683
• 摩尔折射率: 98.6551 cm^3
• 极化性: 37.64776 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.6
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3