4-[2-(4-hydroxyphenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 580719
• 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(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H22N2O3/c1-14-3-7-17(8-4-14)22-12-15(2)21(13-20(22)25)19(24)11-16-5-9-18(23)10-6-16/h3-10,15,23H,11-13H2,1-2H3
• InChIKey: QKEOQMUQRQVKOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.16

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.497338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4826176
• LogD (pH = 7.4): 2.479224
• Log P: 2.482661
• 摩尔折射率: 95.9309 cm^3
• 极化性: 36.85431 Å^3
• 极化表面积: 60.85 Å^2