1-methyl-4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperazin-2-one

• ChemBase编号: 855991
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C(=O)(N1CC(=O)N(CC1)C)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C16H20N2O3/c1-12(2)11-21-14-7-5-4-6-13(14)16(20)18-9-8-17(3)15(19)10-18/h4-7H,1,8-11H2,2-3H3
• InChIKey: OOUXPKPNZABRPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperazin-2-one
• IUPAC传统名: 1-methyl-4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperazin-2-one
• 别名: 1-methyl-4-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.485353
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.035046
• LogD (pH = 7.4): 1.035046
• Log P: 1.035046
• 摩尔折射率: 80.5689 cm^3
• 极化性: 30.658726 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.67
• LOG S: -3.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4