4-(4-ethenylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 712061
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(C(=O)c2ccc(C=C)cc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C21H22N2O2/c1-4-17-7-9-18(10-8-17)21(25)22-14-20(24)23(13-16(22)3)19-11-5-15(2)6-12-19/h4-12,16H,1,13-14H2,2-3H3
• InChIKey: NFUAJCWWBNNETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethenylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(4-ethenylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-(4-vinylbenzoyl)-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 3.542763
• Log P: 3.542763
• 摩尔折射率: 99.5849 cm^3
• 极化性: 37.711094 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.283332
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.542763

Provided by Chembridge

• Log P: 2.59
• LOG S: -3.85
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0