5-ethyl-3-(pyridin-2-ylmethyl)-5-{1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 345185
• 分子式: C24H25F3N4O3
• 平均质量: 474.4755096
• 单一同位素质量: 474.18787534
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(C(F)(F)F)cccc2)CC1)CC)Cc1ncccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N4O3/c1-2-23(21(33)31(22(34)29-23)15-17-7-5-6-12-28-17)16-10-13-30(14-11-16)20(32)18-8-3-4-9-19(18)24(25,26)27/h3-9,12,16H,2,10-11,13-15H2,1H3,(H,29,34)
• InChIKey: IEKZPVUCFNKSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(pyridin-2-ylmethyl)-5-{1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(pyridin-2-ylmethyl)-5-{1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-pyridinylmethyl)-5-{1-[2-(trifluoromethyl)benzoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.5959635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9582088
• LogD (pH = 7.4): 2.9748037
• Log P: 2.975297
• 摩尔折射率: 118.0434 cm^3
• 极化性: 44.21217 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.99
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4