3-[(4-fluorophenyl)methyl]-5-[1-(4-methylbenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 520584
• 分子式: C28H27FN4O3
• 平均质量: 486.5373832
• 单一同位素质量: 486.20671896
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2ccc(cc2)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1ccc(cc1)F)c1cccnc1
• InChI: InChI=1S/C28H27FN4O3/c1-19-4-8-21(9-5-19)25(34)32-15-12-22(13-16-32)28(23-3-2-14-30-17-23)26(35)33(27(36)31-28)18-20-6-10-24(29)11-7-20/h2-11,14,17,22H,12-13,15-16,18H2,1H3,(H,31,36)
• InChIKey: HJJPZWMGUPZVKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.165813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4599707
• LogD (pH = 7.4): 3.5157232
• Log P: 3.5172427
• 摩尔折射率: 133.1895 cm^3
• 极化性: 50.418694 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 2.5
• LOG S: -7.1
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5