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

• ChemBase编号: 638290
• 分子式: C24H23FN4O2
• 平均质量: 418.4634232
• 单一同位素质量: 418.18050422
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2c3c(ncc2)cccc3)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccc(cc1)F)C1CCN(CC1)c1ccnc2c1cccc2
• InChI: InChI=1S/C24H23FN4O2/c25-18-7-5-16(6-8-18)15-24(22(30)27-23(31)28-24)17-10-13-29(14-11-17)21-9-12-26-20-4-2-1-3-19(20)21/h1-9,12,17H,10-11,13-15H2,(H2,27,28,30,31)
• InChIKey: JHBGADZPUGEIBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.909032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2129786
• LogD (pH = 7.4): 2.8729591
• Log P: 3.4350939
• 摩尔折射率: 115.029 cm^3
• 极化性: 44.850586 Å^3
• 极化表面积: 74.33 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: 3.54
• LOG S: -5.27
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4