5-methyl-4-(4-methyl-1H-imidazole-2-carbonyl)-1-(3-phenylphenyl)piperazin-2-one

• ChemBase编号: 794301
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2nc(c[nH]2)C)CC(=O)N(CC1C)c1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C1CN(C(CN1c1cccc(c1)c1ccccc1)C)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C22H22N4O2/c1-15-12-23-21(24-15)22(28)25-14-20(27)26(13-16(25)2)19-10-6-9-18(11-19)17-7-4-3-5-8-17/h3-12,16H,13-14H2,1-2H3,(H,23,24)
• InChIKey: IXJZWTJCUZJCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(4-methyl-1H-imidazole-2-carbonyl)-1-(3-phenylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-4-(4-methyl-1H-imidazole-2-carbonyl)-1-(3-phenylphenyl)piperazin-2-one
• 别名: 1-(3-biphenylyl)-5-methyl-4-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.220582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3285475
• LogD (pH = 7.4): 2.3302245
• Log P: 2.33031
• 摩尔折射率: 107.0171 cm^3
• 极化性: 41.96756 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.08
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3