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

• ChemBase编号: 391835
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(C(=O)Cc2cc(ccc2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C24H26FN3O3/c1-16-5-4-6-17(13-16)14-21(29)28-11-9-19(10-12-28)24(22(30)26-23(31)27-24)15-18-7-2-3-8-20(18)25/h2-8,13,19H,9-12,14-15H2,1H3,(H2,26,27,30,31)
• InChIKey: PKVHQUPPSGRELD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.619037
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0555599
• LogD (pH = 7.4): 3.0530076
• Log P: 3.0555925
• 摩尔折射率: 114.6435 cm^3
• 极化性: 43.792755 Å^3
• 极化表面积: 78.51 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: 3.8
• LOG S: -5.08
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5