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

• ChemBase编号: 567441
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C1(=O)N(CCN(C1C)Cc1n(ccn1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1nccn1C
• InChI: InChI=1S/C17H22N4O2/c1-13-17(22)21(14-4-6-15(23-3)7-5-14)11-10-20(13)12-16-18-8-9-19(16)2/h4-9,13H,10-12H2,1-3H3
• InChIKey: FFFAPWQTWGFIOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.56364
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53596574
• LogD (pH = 7.4): 1.0900519
• Log P: 1.1089344
• 摩尔折射率: 88.2451 cm^3
• 极化性: 34.057186 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.88
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4