4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 703790
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-17-8-10-19(11-9-17)26-15-14-25(16-22(26)27)23(28)21-13-12-20(24(21)2)18-6-4-3-5-7-18/h3-13H,14-16H2,1-2H3
• InChIKey: AZWLOHCIIYDSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1-methyl-5-phenylpyrrole-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293433
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1802738
• LogD (pH = 7.4): 3.1802738
• Log P: 3.1802738
• 摩尔折射率: 110.0265 cm^3
• 极化性: 42.781357 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.76
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3