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

• ChemBase编号: 567177
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)CN(C(=O)COc2ccc(C(=O)C)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H22N2O4/c1-15-5-3-4-6-19(15)23-12-11-22(13-20(23)25)21(26)14-27-18-9-7-17(8-10-18)16(2)24/h3-10H,11-14H2,1-2H3
• InChIKey: YJVBOLZDQSPIJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.229509
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6098626
• LogD (pH = 7.4): 1.6098626
• Log P: 1.6098626
• 摩尔折射率: 101.1742 cm^3
• 极化性: 38.83173 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: 1.97
• LOG S: -3.55
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5