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

• ChemBase编号: 793602
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(c(cc2)C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H26N2O2/c1-16-8-9-19(14-18(16)3)10-11-21(25)23-12-13-24(22(26)15-23)20-7-5-4-6-17(20)2/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: VIUWSWXOCQHHAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301282
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8410628
• LogD (pH = 7.4): 3.8410628
• Log P: 3.8410628
• 摩尔折射率: 104.2146 cm^3
• 极化性: 39.786137 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.22
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4