5-methyl-1-(4-methylphenyl)-4-[2-(propylsulfanyl)acetyl]piperazin-2-one

• ChemBase编号: 718777
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CSCCC)c1ccc(cc1)C
• Canonical SMILES: CCCSCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C17H24N2O2S/c1-4-9-22-12-17(21)18-11-16(20)19(10-14(18)3)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3
• InChIKey: PRYRSQZQUGJEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-[2-(propylsulfanyl)acetyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-[2-(propylsulfanyl)acetyl]piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[(propylthio)acetyl]-2-piperazinone

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.3410137
• LogD (pH = 7.4): 2.3410137
• Log P: 2.3410137
• 摩尔折射率: 91.0301 cm^3
• 极化性: 35.24676 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.29343
• 质子受体: 2