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

• ChemBase编号: 570220
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(=O)N(c2ccc(CN3C(CN(c4ccc(cc4)OC)CC3)C)cc2)CCN1
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C22H28N4O2/c1-17-15-25(19-7-9-21(28-2)10-8-19)14-13-24(17)16-18-3-5-20(6-4-18)26-12-11-23-22(26)27/h3-10,17H,11-16H2,1-2H3,(H,23,27)
• InChIKey: MOXXCKVHOLHDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22047211
• LogD (pH = 7.4): 1.9890928
• Log P: 2.7321682
• 摩尔折射率: 111.6146 cm^3
• 极化性: 42.548916 Å^3
• 极化表面积: 48.05 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: 1.87
• LOG S: -3.57
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5