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

• ChemBase编号: 554286
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(c(cc2)C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H26N2O3/c1-16-8-9-18(14-17(16)2)10-11-21(25)23-12-13-24(22(26)15-23)19-6-4-5-7-20(19)27-3/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: JSMLMGSANDKGOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256449
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.16997
• LogD (pH = 7.4): 3.16997
• Log P: 3.16997
• 摩尔折射率: 105.6366 cm^3
• 极化性: 40.534496 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: 3.83
• LOG S: -5.14
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5