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

• ChemBase编号: 332802
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2c(C(F)(F)F)cccn2)CC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-14(12(23)20-13(24)21-14)9-4-7-22(8-5-9)11-10(15(16,17)18)3-2-6-19-11/h2-3,6,9H,4-5,7-8H2,1H3,(H2,20,21,23,24)
• InChIKey: MQAVXUUVWYRPIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.323409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5421773
• LogD (pH = 7.4): 1.8173429
• Log P: 1.8276623
• 摩尔折射率: 80.4026 cm^3
• 极化性: 29.398867 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.58
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 2