5-[(2-chlorophenyl)methyl]-5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 513134
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1Cl)C1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C23H26ClN3O2/c1-16-5-4-6-17(13-16)15-27-11-9-19(10-12-27)23(21(28)25-22(29)26-23)14-18-7-2-3-8-20(18)24/h2-8,13,19H,9-12,14-15H2,1H3,(H2,25,26,28,29)
• InChIKey: ZJARQAJOWNHFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-5-[1-(3-methylbenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.97142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0695311
• LogD (pH = 7.4): 2.7287433
• Log P: 3.8841753
• 摩尔折射率: 114.8514 cm^3
• 极化性: 44.450123 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: 3.82
• LOG S: -4.26
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5