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

• ChemBase编号: 680860
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)Cc2ccc(cc2)O)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H22N2O3/c1-15-2-4-17(5-3-15)13-21-10-11-22(14-20(21)25)19(24)12-16-6-8-18(23)9-7-16/h2-9,23H,10-14H2,1H3
• InChIKey: YUHCGTRPJXFTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-hydroxyphenyl)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(4-hydroxyphenyl)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(4-hydroxyphenyl)acetyl]-1-(4-methylbenzyl)-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): 2.1325572
• LogD (pH = 7.4): 2.1291637
• Log P: 2.1326008
• 摩尔折射率: 96.3471 cm^3
• 极化性: 36.864395 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: 1.91
• LOG S: -2.72
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4