4,4,4-trifluoro-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one

• ChemBase ID: 400776
• Molecular Formular: C14H18F3N3O2
• Molecular Mass: 317.3068296
• Monoisotopic Mass: 317.13511149
• SMILES: n1c(cc(nc1C)C1CCN(C(=O)CCC(F)(F)F)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)CCC(F)(F)F
• InChI: InChI=1S/C14H18F3N3O2/c1-9-18-11(8-12(21)19-9)10-3-6-20(7-4-10)13(22)2-5-14(15,16)17/h8,10H,2-7H2,1H3,(H,18,19,21)
• InChIKey: GZCKIGYANBGQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
• Synonyms: 2-methyl-6-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0049992
• LogD (pH = 7.4): 2.0050004
• Log P: 2.005011
• Molar Refractivity: 74.2413 cm^3
• Polarizability: 27.40436 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -1.86
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4