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

• ChemBase ID: 332802
• Molecular Formular: C15H17F3N4O2
• Molecular Mass: 342.3162896
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.323409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5421773
• LogD (pH = 7.4): 1.8173429
• Log P: 1.8276623
• Molar Refractivity: 80.4026 cm^3
• Polarizability: 29.398867 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.58
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2