3-{2-oxo-4-[3-(thiophen-2-yl)propanoyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 652315
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: N1(C(=O)CN(C(=O)CCc2sccc2)CC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1=O)C(=O)CCc1cccs1
• InChI: InChI=1S/C18H17N3O2S/c19-12-14-3-1-4-15(11-14)21-9-8-20(13-18(21)23)17(22)7-6-16-5-2-10-24-16/h1-5,10-11H,6-9,13H2
• InChIKey: MCPFJIQOEOGQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-4-[3-(thiophen-2-yl)propanoyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 3-{2-oxo-4-[3-(thiophen-2-yl)propanoyl]piperazin-1-yl}benzonitrile
• 别名: 3-{2-oxo-4-[3-(2-thienyl)propanoyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.299676
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.069776
• LogD (pH = 7.4): 2.069776
• Log P: 2.0697763
• 摩尔折射率: 91.8565 cm^3
• 极化性: 34.989002 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.79
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4