3-methyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]-1-phenylpiperazin-2-one

• ChemBase编号: 684928
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C1(=O)N(CCN(C1C)Cc1n(cnc1)C)c1ccccc1
• Canonical SMILES: CC1N(CCN(C1=O)c1ccccc1)Cc1cncn1C
• InChI: InChI=1S/C16H20N4O/c1-13-16(21)20(14-6-4-3-5-7-14)9-8-19(13)11-15-10-17-12-18(15)2/h3-7,10,12-13H,8-9,11H2,1-2H3
• InChIKey: RYGGRBFSFMXKTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 3-methyl-4-[(3-methylimidazol-4-yl)methyl]-1-phenylpiperazin-2-one
• 别名: 3-methyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]-1-phenylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.559425
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47740817
• LogD (pH = 7.4): 1.0733428
• Log P: 1.1134403
• 摩尔折射率: 82.3324 cm^3
• 极化性: 31.536633 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.69
• LOG S: -1.86
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3