4-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 773898
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)N(CCN(C(=O)Cn2c(ncc2)CC)C1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C19H24N4O3/c1-4-17-20-9-10-21(17)13-18(24)22-11-12-23(19(25)14(22)2)15-5-7-16(26-3)8-6-15/h5-10,14H,4,11-13H2,1-3H3
• InChIKey: JPSUVEGMHSDDPT-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)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(2-ethylimidazol-1-yl)acetyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(2-ethyl-1H-imidazol-1-yl)acetyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.323824
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.053918768
• LogD (pH = 7.4): 0.8611065
• Log P: 1.0363646
• 摩尔折射率: 97.1432 cm^3
• 极化性: 37.444633 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: 1.25
• LOG S: -2.87
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5