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

• ChemBase编号: 509676
• 分子式: C24H25F4N3O2
• 平均质量: 463.4678128
• 单一同位素质量: 463.18828994
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(C(F)(F)F)cccc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H25F4N3O2/c1-23(21(32)31(22(33)29-23)14-16-6-8-19(25)9-7-16)18-10-12-30(13-11-18)15-17-4-2-3-5-20(17)24(26,27)28/h2-9,18H,10-15H2,1H3,(H,29,33)
• InChIKey: HMLQRJOYGWIKIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.431689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.965969
• LogD (pH = 7.4): 3.7218032
• Log P: 4.375081
• 摩尔折射率: 116.0858 cm^3
• 极化性: 43.42329 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -6.15
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5