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

• ChemBase编号: 451100
• 分子式: C24H24ClN3O4
• 平均质量: 453.91806
• 单一同位素质量: 453.14553394
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H24ClN3O4/c1-15(29)16-6-8-17(9-7-16)21(30)28-12-10-19(11-13-28)24(22(31)26-23(32)27-24)14-18-4-2-3-5-20(18)25/h2-9,19H,10-14H2,1H3,(H2,26,27,31,32)
• InChIKey: QBKZKEGKHPOPBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.861748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5809772
• LogD (pH = 7.4): 2.5795157
• Log P: 2.580996
• 摩尔折射率: 120.5421 cm^3
• 极化性: 45.939907 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -5.09
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5