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

• ChemBase编号: 358289
• 分子式: C22H20F3N3O3
• 平均质量: 431.4077096
• 单一同位素质量: 431.14567618
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(C(=O)c2c(cc(cc2)F)F)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C22H20F3N3O3/c23-15-5-6-16(18(25)11-15)19(29)28-9-7-14(8-10-28)22(20(30)26-21(31)27-22)12-13-3-1-2-4-17(13)24/h1-6,11,14H,7-10,12H2,(H2,26,27,30,31)
• InChIKey: VWJWBHVBGAIXKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.298108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.847341
• LogD (pH = 7.4): 2.8420153
• Log P: 2.8474095
• 摩尔折射率: 105.9837 cm^3
• 极化性: 39.50362 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -5.41
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4