4-(1H-imidazole-5-carbonyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 703438
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)c2[nH]cnc2)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: CC1C(=O)N(CCN1C(=O)c1[nH]cnc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H20N4O2/c1-12-3-5-14(6-4-12)10-20-7-8-21(13(2)16(20)22)17(23)15-9-18-11-19-15/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,18,19)
• InChIKey: PVBVJLXDKLUPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazole-5-carbonyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(3H-imidazole-4-carbonyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(1H-imidazol-5-ylcarbonyl)-3-methyl-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.4276705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68481725
• LogD (pH = 7.4): 0.8202386
• Log P: 0.826296
• 摩尔折射率: 87.641 cm^3
• 极化性: 32.88063 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: 2.06
• LOG S: -3.23
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3