4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one

• ChemBase编号: 573701
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCSCC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O2S/c1-14-2-4-15(5-3-14)13-21-7-6-19-18(23)16(21)12-17(22)20-8-10-24-11-9-20/h2-5,16H,6-13H2,1H3,(H,19,23)
• InChIKey: FPGPIWLAOKKSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one
• 别名: 4-(4-methylbenzyl)-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.321603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0061092903
• LogD (pH = 7.4): 1.0239948
• Log P: 1.0797764
• 摩尔折射率: 97.9814 cm^3
• 极化性: 37.89626 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -1.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4