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

• ChemBase编号: 380597
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)CN(C(=O)Cn2c(ncc2)CC)CC1)c1c(OC)cccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCN(C(=O)C1)c1ccccc1OC
• InChI: InChI=1S/C18H22N4O3/c1-3-16-19-8-9-20(16)12-17(23)21-10-11-22(18(24)13-21)14-6-4-5-7-15(14)25-2/h4-9H,3,10-13H2,1-2H3
• InChIKey: KNNJIUISMIBDQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.254533
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5148457
• LogD (pH = 7.4): 0.29234186
• Log P: 0.46760032
• 摩尔折射率: 92.6493 cm^3
• 极化性: 35.610935 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.7
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5