3-(2,2-difluoroethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 603299
• 分子式: C15H18F2N4O2
• 平均质量: 324.3258264
• 单一同位素质量: 324.13978228
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)CC(F)F
• Canonical SMILES: FC(CN1C(=O)NC(C1=O)(C1CCNCC1)c1cccnc1)F
• InChI: InChI=1S/C15H18F2N4O2/c16-12(17)9-21-13(22)15(20-14(21)23,10-3-6-18-7-4-10)11-2-1-5-19-8-11/h1-2,5,8,10,12,18H,3-4,6-7,9H2,(H,20,23)
• InChIKey: UQNICMFFDBCXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-difluoroethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,2-difluoroethyl)-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 3-(2,2-difluoroethyl)-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.073834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.138152
• LogD (pH = 7.4): -2.3971398
• Log P: -1.0549663
• 摩尔折射率: 77.6433 cm^3
• 极化性: 29.899378 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.36
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3