4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 324163
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C1(=O)N(CCN(C1C)Cc1ccc(n2cncc2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H24N4O2/c1-17-22(27)26(20-7-9-21(28-2)10-8-20)14-13-24(17)15-18-3-5-19(6-4-18)25-12-11-23-16-25/h3-12,16-17H,13-15H2,1-2H3
• InChIKey: XQZMLYBBJOIXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[4-(imidazol-1-yl)phenyl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[4-(1H-imidazol-1-yl)benzyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

Provided by Chembridge

• Log P: 2.7
• LOG S: -4.25
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 119.015 cm^3
• 极化性: 42.571598 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.567003
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.205471
• LogD (pH = 7.4): 2.6129515
• Log P: 2.6937263