3-[(3-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 817384
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)Cc1cccc(c1)F)C1CCNCC1
• InChI: InChI=1S/C22H23F2N3O2/c23-18-6-4-15(5-7-18)13-22(17-8-10-25-11-9-17)20(28)27(21(29)26-22)14-16-2-1-3-19(24)12-16/h1-7,12,17,25H,8-11,13-14H2,(H,26,29)
• InChIKey: GOZZCAFGLCXHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(3-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(3-fluorobenzyl)-5-(4-fluorobenzyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.558849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.032242548
• LogD (pH = 7.4): 0.63921875
• Log P: 2.6415784
• 摩尔折射率: 105.0402 cm^3
• 极化性: 40.180218 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: 3.49
• LOG S: -5.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5