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

• ChemBase编号: 638421
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCSCC1
• InChI: InChI=1S/C19H27N3O3S/c1-2-25-16-5-3-15(4-6-16)14-22-8-7-20-19(24)17(22)13-18(23)21-9-11-26-12-10-21/h3-6,17H,2,7-14H2,1H3,(H,20,24)
• InChIKey: DQXRHOPZRRNMHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0014503672
• LogD (pH = 7.4): 0.7399239
• Log P: 0.7654917
• 摩尔折射率: 104.152 cm^3
• 极化性: 40.498146 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -1.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4