4-[3-(4-methoxyphenyl)propanoyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 719475
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CN(C(=O)CCc2ccc(cc2)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-16-5-3-4-6-19(16)23-14-13-22(15-21(23)25)20(24)12-9-17-7-10-18(26-2)11-8-17/h3-8,10-11H,9,12-15H2,1-2H3
• InChIKey: LTJUVDJRFQNQRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6565487
• LogD (pH = 7.4): 2.6565487
• Log P: 2.6565487
• 摩尔折射率: 100.5954 cm^3
• 极化性: 38.7693 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5