4-[2-(2,3-dimethoxyphenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 655433
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CN(C(=O)Cc2c(c(OC)ccc2)OC)CC1)c1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1OC)CC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O4/c1-15-7-9-17(10-8-15)23-12-11-22(14-20(23)25)19(24)13-16-5-4-6-18(26-2)21(16)27-3/h4-10H,11-14H2,1-3H3
• InChIKey: NVDHDNBQSAWFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dimethoxyphenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2,3-dimethoxyphenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2,3-dimethoxyphenyl)acetyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30565
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.054309
• LogD (pH = 7.4): 2.054309
• Log P: 2.054309
• 摩尔折射率: 102.4576 cm^3
• 极化性: 39.451576 Å^3
• 极化表面积: 59.08 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: 2.42
• LOG S: -3.95
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5