4-[2-methyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]-4-oxobutanamide

• ChemBase编号: 351572
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)N)C(C1)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: NC(=O)CCC(=O)N1CC(=O)N(CC1C)c1ccccc1c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-15-13-24(21(27)14-23(15)20(26)12-11-19(22)25)18-10-6-5-9-17(18)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H2,22,25)
• InChIKey: AEVYEVMXRFSKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]-4-oxobutanamide
• IUPAC传统名: 4-[2-methyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]-4-oxobutanamide
• 别名: 4-[4-(2-biphenylyl)-2-methyl-5-oxo-1-piperazinyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.2097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1036106
• LogD (pH = 7.4): 1.1036106
• Log P: 1.1036106
• 摩尔折射率: 102.0386 cm^3
• 极化性: 40.73127 Å^3
• 极化表面积: 83.71 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: 1
• Log P: 1.56
• LOG S: -3.2
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5