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

• ChemBase编号: 603647
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)CC)CC1)c1c(OC)cccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(C(=O)C1)c1ccccc1OC
• InChI: InChI=1S/C19H24N4O3/c1-3-17-20-9-11-21(17)10-8-18(24)22-12-13-23(19(25)14-22)15-6-4-5-7-16(15)26-2/h4-7,9,11H,3,8,10,12-14H2,1-2H3
• InChIKey: MGFMDLNGLLXWDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256423
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2893419
• LogD (pH = 7.4): 0.507673
• Log P: 0.7046131
• 摩尔折射率: 97.3487 cm^3
• 极化性: 37.4474 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: 1.18
• LOG S: -2.81
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6