3-[(4-fluorophenyl)methyl]-5-methyl-5-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 610375
• 分子式: C26H28FN5O2
• 平均质量: 461.5312232
• 单一同位素质量: 461.22270338
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nc3c(nc2C)cccc3)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C26H28FN5O2/c1-17-23(29-22-6-4-3-5-21(22)28-17)16-31-13-11-19(12-14-31)26(2)24(33)32(25(34)30-26)15-18-7-9-20(27)10-8-18/h3-10,19H,11-16H2,1-2H3,(H,30,34)
• InChIKey: XQXSANIVRZGUME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.890937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9001197
• LogD (pH = 7.4): 2.5910785
• Log P: 3.0359075
• 摩尔折射率: 125.5738 cm^3
• 极化性: 49.80045 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.83
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5