1-[(3,5-dimethylphenyl)methyl]-4-[2-(4-hydroxyphenyl)acetyl]piperazin-2-one

• ChemBase编号: 787263
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)Cc2ccc(cc2)O)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H24N2O3/c1-15-9-16(2)11-18(10-15)13-22-7-8-23(14-21(22)26)20(25)12-17-3-5-19(24)6-4-17/h3-6,9-11,24H,7-8,12-14H2,1-2H3
• InChIKey: IQGZFQFWAPBOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(4-hydroxyphenyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(4-hydroxyphenyl)acetyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(4-hydroxyphenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.497339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6459787
• LogD (pH = 7.4): 2.642585
• Log P: 2.646022
• 摩尔折射率: 101.3883 cm^3
• 极化性: 38.62828 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: 2.37
• LOG S: -3.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4