1-ethyl-4-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methylpiperazin-2-one

• ChemBase编号: 462322
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C1(=O)C(N(Cc2ccc(C#CC(O)(C)C)cc2)CCN1CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C19H26N2O2/c1-5-20-12-13-21(15(2)18(20)22)14-17-8-6-16(7-9-17)10-11-19(3,4)23/h6-9,15,23H,5,12-14H2,1-4H3
• InChIKey: OAVFYEAYTODPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methylpiperazin-2-one
• IUPAC传统名: 1-ethyl-4-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methylpiperazin-2-one
• 别名: 1-ethyl-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzyl]-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.715974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.09619
• LogD (pH = 7.4): 2.1321378
• Log P: 2.1907287
• 摩尔折射率: 91.0792 cm^3
• 极化性: 35.78404 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5