2-(1H-imidazol-4-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 432145
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)Cc2nc[nH]c2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O2/c1-13-11-20(15-5-3-4-6-16(15)23-2)7-8-21(13)17(22)9-14-10-18-12-19-14/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,18,19)
• InChIKey: QNQBJGCNTKQAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1H-imidazol-4-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
• 别名: 1-(1H-imidazol-4-ylacetyl)-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• Acid pKa: 12.998717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7987568
• LogD (pH = 7.4): 1.479134
• Log P: 1.5159274
• 摩尔折射率: 88.9946 cm^3
• 极化性: 33.769684 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.15
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4