2-(2-ethyl-1H-imidazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 526885
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(CN(C(=O)Cn2c(ncc2)CC)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCN(C(C1)(C)C)c1ccccc1OC
• InChI: InChI=1S/C20H28N4O2/c1-5-18-21-10-11-22(18)14-19(25)23-12-13-24(20(2,3)15-23)16-8-6-7-9-17(16)26-4/h6-11H,5,12-15H2,1-4H3
• InChIKey: NLLJZWNKHIMVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethanone
• 别名: 4-[(2-ethyl-1H-imidazol-1-yl)acetyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3154808
• LogD (pH = 7.4): 2.1229036
• Log P: 2.2981656
• 摩尔折射率: 102.7461 cm^3
• 极化性: 39.21198 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.76
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5