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

• ChemBase编号: 739166
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCSCC1
• InChI: InChI=1S/C19H27N3O3S/c1-14-11-15(3-4-17(14)25-2)13-22-6-5-20-19(24)16(22)12-18(23)21-7-9-26-10-8-21/h3-4,11,16H,5-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: PASWCZVAHVYVSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06329536
• LogD (pH = 7.4): 0.88927186
• Log P: 0.92210513
• 摩尔折射率: 104.4446 cm^3
• 极化性: 40.423172 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -1.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4