2-{4-[(5-acetylthiophen-3-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 851890
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: N1(C(=O)CN(Cc2cc(sc2)C(=O)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H17N3O2S/c1-13(22)17-8-14(12-24-17)10-20-6-7-21(18(23)11-20)16-5-3-2-4-15(16)9-19/h2-5,8,12H,6-7,10-11H2,1H3
• InChIKey: DDYBGKUYTPOKIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.912623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8209895
• LogD (pH = 7.4): 1.8457687
• Log P: 1.846094
• 摩尔折射率: 93.1238 cm^3
• 极化性: 35.36693 Å^3
• 极化表面积: 64.41 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: 1.3
• LOG S: -3.05
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4