5-[(2-fluorophenyl)methyl]-5-[1-(2-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 326462
• 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)C(c2ccccc2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)C(=O)C(c1ccccc1)C
• InChI: InChI=1S/C24H26FN3O3/c1-16(17-7-3-2-4-8-17)21(29)28-13-11-19(12-14-28)24(22(30)26-23(31)27-24)15-18-9-5-6-10-20(18)25/h2-10,16,19H,11-15H2,1H3,(H2,26,27,30,31)
• InChIKey: VGZVFRHOKBIADE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.94
• 极化表面积: 78.51 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.621072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0851247
• LogD (pH = 7.4): 3.0825844
• Log P: 3.0851574
• 摩尔折射率: 114.1768 cm^3
• 极化性: 43.86764 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5