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

• ChemBase编号: 598428
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(C(=O)CN(C(=O)Cc2ccc(cc2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H22N2O2/c1-15-3-7-17(8-4-15)13-19(23)21-11-12-22(20(24)14-21)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
• InChIKey: UAELFTVGRVIWKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30565
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8830726
• LogD (pH = 7.4): 2.8830726
• Log P: 2.8830726
• 摩尔折射率: 94.5724 cm^3
• 极化性: 36.17531 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3