2-[5-methyl-4-(5-methylthiophene-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 758615
• 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)c2cc(sc2)C)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1csc(c1)C
• InChI: InChI=1S/C18H17N3O2S/c1-12-9-21(16-6-4-3-5-14(16)8-19)17(22)10-20(12)18(23)15-7-13(2)24-11-15/h3-7,11-12H,9-10H2,1-2H3
• InChIKey: MFHYMDQAKXXEMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.248045
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5750384
• LogD (pH = 7.4): 2.5750384
• Log P: 2.5750384
• 摩尔折射率: 92.7411 cm^3
• 极化性: 34.712612 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.54
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2