5-fluoro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-ol

• ChemBase ID: 557376
• Molecular Formular: C10H11F4N3O
• Molecular Mass: 265.2074528
• Monoisotopic Mass: 265.08382487
• SMILES: n1c(N2CCC(C(F)(F)F)CC2)ncc(c1O)F
• Canonical SMILES: Fc1cnc(nc1O)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C10H11F4N3O/c11-7-5-15-9(16-8(7)18)17-3-1-6(2-4-17)10(12,13)14/h5-6H,1-4H2,(H,15,16,18)
• InChIKey: ZOXSVJXBPKITLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-ol
• IUPAC Traditional name: 5-fluoro-2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-ol
• Synonyms: 5-fluoro-2-[4-(trifluoromethyl)-1-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.319111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6848335
• LogD (pH = 7.4): 2.6847875
• Log P: 2.684839
• Molar Refractivity: 57.1562 cm^3
• Polarizability: 20.000181 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.12
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2