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

• ChemBase编号: 440638
• 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)CC)cc2)CC1)c1ccc(cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N2O4/c1-3-20(25)17-6-10-19(11-7-17)28-15-22(27)23-12-13-24(21(26)14-23)18-8-4-16(2)5-9-18/h4-11H,3,12-15H2,1-2H3
• InChIKey: NSCOMGPDVPSCIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.264496
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3103986
• LogD (pH = 7.4): 2.3103983
• Log P: 2.3103986
• 摩尔折射率: 105.8011 cm^3
• 极化性: 40.6692 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.12
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6