2-{5-benzyl-4-[2-(methylsulfanyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 668788
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)C(=O)CSC)c1c(C#N)cccc1
• Canonical SMILES: CSCC(=O)N1CC(=O)N(CC1Cc1ccccc1)c1ccccc1C#N
• InChI: InChI=1S/C21H21N3O2S/c1-27-15-21(26)23-14-20(25)24(19-10-6-5-9-17(19)12-22)13-18(23)11-16-7-3-2-4-8-16/h2-10,18H,11,13-15H2,1H3
• InChIKey: YARYMPJJUQPNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-benzyl-4-[2-(methylsulfanyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{5-benzyl-4-[2-(methylsulfanyl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{5-benzyl-4-[(methylthio)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.257191
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5644624
• LogD (pH = 7.4): 2.5644624
• Log P: 2.5644624
• 摩尔折射率: 107.0077 cm^3
• 极化性: 41.224064 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.84
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 5