5-benzyl-1-(4-methylphenyl)-4-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 486005
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: N1(C(=O)c2[nH]c(=O)[nH]c2)C(CN(C(=O)C1)c1ccc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1CC(Cc2ccccc2)N(CC1=O)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C22H22N4O3/c1-15-7-9-17(10-8-15)25-13-18(11-16-5-3-2-4-6-16)26(14-20(25)27)21(28)19-12-23-22(29)24-19/h2-10,12,18H,11,13-14H2,1H3,(H2,23,24,29)
• InChIKey: KXCWORLOWYZKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-1-(4-methylphenyl)-4-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 5-benzyl-1-(4-methylphenyl)-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazin-2-one
• 别名: 5-benzyl-1-(4-methylphenyl)-4-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.120715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0912135
• LogD (pH = 7.4): 2.0837464
• Log P: 2.09131
• 摩尔折射率: 108.8533 cm^3
• 极化性: 41.318977 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 3.55
• LOG S: -5.08
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4