3-[(4-fluorophenyl)methyl]-5-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 398164
• 分子式: C25H25FN4O3
• 平均质量: 448.4894032
• 单一同位素质量: 448.1910689
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C25H25FN4O3/c1-25(23(32)30(24(33)28-25)15-16-2-5-20(26)6-3-16)19-9-12-29(13-10-19)22(31)18-4-7-21-17(14-18)8-11-27-21/h2-8,11,14,19,27H,9-10,12-13,15H2,1H3,(H,28,33)
• InChIKey: OZIOHUGJJUTMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.65
• LOG S: -6.84
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.9525886
• LogD (pH = 7.4): 2.9524486
• Log P: 2.9525905
• 摩尔折射率: 121.5277 cm^3
• 极化性: 46.993893 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.881108
• 质子受体: 3
• 质子供体: 2