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

• ChemBase编号: 334442
• 分子式: C23H23F3N4O3
• 平均质量: 460.4489296
• 单一同位素质量: 460.17222528
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(C(F)(F)F)cccc2)CC1)C)Cc1ccncc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccncc1)(C)C1CCN(CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H23F3N4O3/c1-22(20(32)30(21(33)28-22)14-15-6-10-27-11-7-15)16-8-12-29(13-9-16)19(31)17-4-2-3-5-18(17)23(24,25)26/h2-7,10-11,16H,8-9,12-14H2,1H3,(H,28,33)
• InChIKey: DDDMOEADFZMDFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.595853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2618613
• LogD (pH = 7.4): 2.3694117
• Log P: 2.3713026
• 摩尔折射率: 114.0416 cm^3
• 极化性: 42.39216 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.84
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4