1-ethyl-4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperazin-2-one

• ChemBase编号: 864923
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: C1(=O)N(CCN(C1)Cc1c(OCC(CN2CCSCC2)O)cccc1)CC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1ccccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C20H31N3O3S/c1-2-23-8-7-22(15-20(23)25)13-17-5-3-4-6-19(17)26-16-18(24)14-21-9-11-27-12-10-21/h3-6,18,24H,2,7-16H2,1H3
• InChIKey: MUYOXJHKOQLMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperazin-2-one
• IUPAC传统名: 1-ethyl-4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperazin-2-one
• 别名: 1-ethyl-4-[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.078961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9774258
• LogD (pH = 7.4): 0.2476258
• Log P: 0.8101155
• 摩尔折射率: 110.8854 cm^3
• 极化性: 43.269894 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.41
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8