1-{2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 375325
• Molecular Formular: C16H16F3N3O2
• Molecular Mass: 339.3123496
• Monoisotopic Mass: 339.11946143
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1cc(OC(F)(F)F)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)24-13-5-1-3-11(9-13)15-20-7-6-14(21-15)22-8-2-4-12(23)10-22/h1,3,5-7,9,12,23H,2,4,8,10H2
• InChIKey: OLJKYQILMNYZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: 1-{2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869826
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.316127
• LogD (pH = 7.4): 4.545007
• Log P: 4.5488915
• Molar Refractivity: 89.4493 cm^3
• Polarizability: 30.850294 Å^3
• Polar Surface Area: 58.48 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: 2.53
• LOG S: -3.83
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4