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

• ChemBase编号: 611930
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(n(c(nc1)C)C)CN1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1cnc(n1C)C
• InChI: InChI=1S/C16H20N4O/c1-13-17-10-15(18(13)2)11-19-8-9-20(16(21)12-19)14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: CWKHIZAHBKARAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.53142
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38141546
• LogD (pH = 7.4): 0.528683
• Log P: 0.6677408
• 摩尔折射率: 82.2792 cm^3
• 极化性: 31.458988 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: 0.28
• LOG S: -2.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3