4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1-methylimidazolidin-2-one

• ChemBase编号: 687599
• 分子式: C15H18Cl2N4O2
• 平均质量: 357.23502
• 单一同位素质量: 356.0806812
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: CN1CC(NC1=O)C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H18Cl2N4O2/c1-19-9-13(18-15(19)23)14(22)21-6-4-20(5-7-21)10-2-3-11(16)12(17)8-10/h2-3,8,13H,4-7,9H2,1H3,(H,18,23)
• InChIKey: BUTHCUINQVXDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1-methylimidazolidin-2-one
• IUPAC传统名: 4-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-1-methylimidazolidin-2-one
• 别名: 4-{[4-(3,4-dichlorophenyl)-1-piperazinyl]carbonyl}-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 12.9166355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4123318
• LogD (pH = 7.4): 1.4123462
• Log P: 1.4123477
• 摩尔折射率: 89.4674 cm^3
• 极化性: 34.017982 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.43
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2