4-[2-(2-methyl-1H-imidazol-1-yl)acetyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 398483
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)CN(C(=O)Cn2c(ncc2)C)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1c1ccccc1)C(=O)Cn1ccnc1C
• InChI: InChI=1S/C22H22N4O2/c1-17-23-11-12-24(17)15-21(27)25-13-14-26(22(28)16-25)20-10-6-5-9-19(20)18-7-3-2-4-8-18/h2-12H,13-16H2,1H3
• InChIKey: DAQAOOYBWFVBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)acetyl]-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)acetyl]-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[(2-methyl-1H-imidazol-1-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.287903
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5686302
• LogD (pH = 7.4): 1.3535705
• Log P: 1.5719612
• 摩尔折射率: 106.6954 cm^3
• 极化性: 42.176834 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.78
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4