4-[2-(2-hydroxyphenyl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 676808
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)Cc2c(O)cccc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)Cc1ccccc1O)C
• InChI: InChI=1S/C17H24N2O3/c1-12(2)11-18-8-9-19(13(3)17(18)22)16(21)10-14-6-4-5-7-15(14)20/h4-7,12-13,20H,8-11H2,1-3H3
• InChIKey: VKZPKQIBOKHXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-hydroxyphenyl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-hydroxyphenyl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(2-hydroxyphenyl)acetyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.286101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.707703
• LogD (pH = 7.4): 1.7021986
• Log P: 1.7077736
• 摩尔折射率: 84.9314 cm^3
• 极化性: 32.88143 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.59
• LOG S: -2.2
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4