1-(4-chlorophenyl)-5-methyl-4-[4-(methylsulfanyl)benzoyl]piperazin-2-one

• ChemBase编号: 364336
• 分子式: C19H19ClN2O2S
• 平均质量: 374.88436
• 单一同位素质量: 374.08557654
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H19ClN2O2S/c1-13-11-22(16-7-5-15(20)6-8-16)18(23)12-21(13)19(24)14-3-9-17(25-2)10-4-14/h3-10,13H,11-12H2,1-2H3
• InChIKey: HSRSZZQTGIPIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-5-methyl-4-[4-(methylsulfanyl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-5-methyl-4-[4-(methylsulfanyl)benzoyl]piperazin-2-one
• 别名: 1-(4-chlorophenyl)-5-methyl-4-[4-(methylthio)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.280102
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5249014
• LogD (pH = 7.4): 3.5249014
• Log P: 3.5249014
• 摩尔折射率: 102.4211 cm^3
• 极化性: 39.182575 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.78
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3