4-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 605616
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)Cn2c(ncc2)CC)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H24N4O3/c1-3-17-20-8-9-21(17)13-18(24)23-11-10-22(19(25)14-23)12-15-4-6-16(26-2)7-5-15/h4-9H,3,10-14H2,1-2H3
• InChIKey: MMHAUSAAGVBULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(2-ethylimidazol-1-yl)acetyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(2-ethyl-1H-imidazol-1-yl)acetyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414743
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44833103
• LogD (pH = 7.4): 0.35885653
• Log P: 0.534115
• 摩尔折射率: 97.4843 cm^3
• 极化性: 37.454693 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.51
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6