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

• ChemBase编号: 593334
• 分子式: C24H24F3N3O3
• 平均质量: 459.4608696
• 单一同位素质量: 459.1769763
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F3N3O3/c25-24(26,27)19-8-4-7-17(13-19)14-20(31)30-11-9-18(10-12-30)23(21(32)28-22(33)29-23)15-16-5-2-1-3-6-16/h1-8,13,18H,9-12,14-15H2,(H2,28,29,32,33)
• InChIKey: IMUYTAQKQMMJRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.170196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2773085
• LogD (pH = 7.4): 3.2765894
• Log P: 3.2773175
• 摩尔折射率: 115.3596 cm^3
• 极化性: 43.43119 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 4.04
• LOG S: -5.69
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5