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

• ChemBase编号: 450517
• 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)CCc2cc(OC)ccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O3/c1-16-6-9-18(10-7-16)23-13-12-22(15-21(23)25)20(24)11-8-17-4-3-5-19(14-17)26-2/h3-7,9-10,14H,8,11-13,15H2,1-2H3
• InChIKey: KGZUCEXVJRJGLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306019
• 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: 38.76833 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