3-(2-ethyl-1H-imidazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 550046
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-4-19-21-10-12-22(19)11-9-20(25)24-14-13-23(15-17(24)3)18-8-6-5-7-16(18)2/h5-8,10,12,17H,4,9,11,13-15H2,1-3H3
• InChIKey: HYLGUGJPWOPEBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9232486
• LogD (pH = 7.4): 2.7286463
• Log P: 2.9256942
• 摩尔折射率: 101.3853 cm^3
• 极化性: 38.458683 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5