2-(2-ethyl-1H-imidazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 641582
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: CCc1nccn1CC(=O)N1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O/c1-4-18-20-9-10-22(18)14-19(24)23-12-11-21(13-16(23)3)17-7-5-15(2)6-8-17/h5-10,16H,4,11-14H2,1-3H3
• InChIKey: FAGLWCRPBMVNFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-2-methyl-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6922516
• LogD (pH = 7.4): 2.5132442
• Log P: 2.6886814
• 摩尔折射率: 96.6859 cm^3
• 极化性: 36.614674 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: 2
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4