1-methyl-4-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}imidazolidin-2-one

• ChemBase编号: 645725
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C17H24N4O2/c1-13-5-3-4-6-14(13)11-20-7-9-21(10-8-20)16(22)15-12-19(2)17(23)18-15/h3-6,15H,7-12H2,1-2H3,(H,18,23)
• InChIKey: KCXUHAXDFYCKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}imidazolidin-2-one
• IUPAC传统名: 1-methyl-4-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}imidazolidin-2-one
• 别名: 1-methyl-4-{[4-(2-methylbenzyl)-1-piperazinyl]carbonyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.4587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1651039
• LogD (pH = 7.4): 0.33285946
• Log P: 0.5510326
• 摩尔折射率: 89.0131 cm^3
• 极化性: 34.133747 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.38
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3