4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 522323
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)CC)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H26N4O2/c1-4-18-21-10-12-22(18)11-9-19(25)23-14-20(26)24(13-16(23)3)17-8-6-5-7-15(17)2/h5-8,10,12,16H,4,9,11,13-14H2,1-3H3
• InChIKey: IWGJUCXHWRHMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(2-ethylimidazol-1-yl)propanoyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.289635
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7983258
• LogD (pH = 7.4): 1.5953407
• Log P: 1.7922808
• 摩尔折射率: 100.3455 cm^3
• 极化性: 38.517212 Å^3
• 极化表面积: 58.44 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: 1.9
• LOG S: -3.41
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5