2-{5-methyl-2-oxo-4-[2-(thiophen-3-yl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 482565
• 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)Cc2cscc2)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)Cc1ccsc1
• InChI: InChI=1S/C18H17N3O2S/c1-13-10-21(16-5-3-2-4-15(16)9-19)18(23)11-20(13)17(22)8-14-6-7-24-12-14/h2-7,12-13H,8,10-11H2,1H3
• InChIKey: VCHCRUISJSUCPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.258738
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9093431
• LogD (pH = 7.4): 1.9093431
• Log P: 1.9093431
• 摩尔折射率: 91.7362 cm^3
• 极化性: 34.98846 Å^3
• 极化表面积: 64.41 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: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.67
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3