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

• ChemBase编号: 624805
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)CN(C(=O)COc2ccc(C(=O)C)cc2)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)COc1ccc(cc1)C(=O)C)c1ccccc1C
• InChI: InChI=1S/C22H24N2O4/c1-15-6-4-5-7-20(15)24-12-16(2)23(13-21(24)26)22(27)14-28-19-10-8-18(9-11-19)17(3)25/h4-11,16H,12-14H2,1-3H3
• InChIKey: FBTDFLDRPCPDIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.217981
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0264378
• LogD (pH = 7.4): 2.0264375
• Log P: 2.0264378
• 摩尔折射率: 105.593 cm^3
• 极化性: 40.670338 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.08
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5