2-{4-[2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 403959
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CC(=O)N(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H17N3O4S/c18-10-14-3-1-2-4-15(14)20-7-6-19(11-17(20)22)16(21)9-13-5-8-25(23,24)12-13/h1-5,8,13H,6-7,9,11-12H2
• InChIKey: SBRSMXCXHQQQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.648341
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9127009
• LogD (pH = 7.4): -0.91270083
• Log P: -0.9127008
• 摩尔折射率: 91.5125 cm^3
• 极化性: 35.527287 Å^3
• 极化表面积: 98.55 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: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.95
• 极化表面积: 98.55 Å^2
• 可自由旋转的化学键: 3