5-[(2-chlorophenyl)methyl]-5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 317781
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(Cc2c(cc(cc2)C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1Cl)C1CCN(CC1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C24H28ClN3O2/c1-16-7-8-19(17(2)13-16)15-28-11-9-20(10-12-28)24(22(29)26-23(30)27-24)14-18-5-3-4-6-21(18)25/h3-8,13,20H,9-12,14-15H2,1-2H3,(H2,26,27,29,30)
• InChIKey: NODAEFGTXZBPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-5-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-5-[1-(2,4-dimethylbenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.004114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5033352
• LogD (pH = 7.4): 3.1038978
• Log P: 4.330894
• 摩尔折射率: 119.8926 cm^3
• 极化性: 46.213867 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.27
• LOG S: -4.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5