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

• ChemBase编号: 688969
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)CN(Cc2n(cnc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCn1cncc1CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C16H20N4O/c1-2-19-13-17-10-15(19)11-18-8-9-20(16(21)12-18)14-6-4-3-5-7-14/h3-7,10,13H,2,8-9,11-12H2,1H3
• InChIKey: OCHOFGDUFNUWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(3-ethylimidazol-4-yl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-[(1-ethyl-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): 0.32822317
• LogD (pH = 7.4): 0.86547446
• Log P: 0.901484
• 摩尔折射率: 82.5871 cm^3
• 极化性: 31.536438 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.73
• LOG S: -1.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4