1-(3-chlorophenyl)-4-[2-hydroxy-4-(methylsulfanyl)butanoyl]piperazin-2-one

• ChemBase编号: 544974
• 分子式: C15H19ClN2O3S
• 平均质量: 342.84096
• 单一同位素质量: 342.08049116
• SMILES: N1(C(=O)CN(C(=O)C(CCSC)O)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CSCCC(C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl)O
• InChI: InChI=1S/C15H19ClN2O3S/c1-22-8-5-13(19)15(21)17-6-7-18(14(20)10-17)12-4-2-3-11(16)9-12/h2-4,9,13,19H,5-8,10H2,1H3
• InChIKey: SODYDJYFHFQIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[2-hydroxy-4-(methylsulfanyl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[2-hydroxy-4-(methylsulfanyl)butanoyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[2-hydroxy-4-(methylthio)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.138547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0288794
• LogD (pH = 7.4): 1.0288786
• Log P: 1.0288794
• 摩尔折射率: 87.8577 cm^3
• 极化性: 34.18322 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.95
• LOG S: -3.37
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5