1-[(3-methylphenyl)methyl]-4-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 839978
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(=O)N(c2ccc(CN3CC(=O)N(Cc4cc(ccc4)C)CC3)cc2)CCN1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C22H26N4O2/c1-17-3-2-4-19(13-17)15-25-12-11-24(16-21(25)27)14-18-5-7-20(8-6-18)26-10-9-23-22(26)28/h2-8,13H,9-12,14-16H2,1H3,(H,23,28)
• InChIKey: VUVXLMHCONFYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperazin-2-one
• 别名: 1-(3-methylbenzyl)-4-[4-(2-oxo-1-imidazolidinyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1957796
• LogD (pH = 7.4): 1.8968784
• Log P: 1.919787
• 摩尔折射率: 109.569 cm^3
• 极化性: 41.861584 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.09
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5