1-(4-methoxyphenyl)-6,6-dimethyl-4-(4-methyl-1H-imidazole-2-carbonyl)piperazin-2-one

• ChemBase编号: 643641
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2nc(c[nH]2)C)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-9-19-16(20-12)17(24)21-10-15(23)22(18(2,3)11-21)13-5-7-14(25-4)8-6-13/h5-9H,10-11H2,1-4H3,(H,19,20)
• InChIKey: WJAJXHMDBFGZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(4-methyl-1H-imidazole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(4-methyl-1H-imidazole-2-carbonyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.22544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80421776
• LogD (pH = 7.4): 0.80590516
• Log P: 0.80599004
• 摩尔折射率: 92.9823 cm^3
• 极化性: 35.410866 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.65
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2