1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-ol

• ChemBase ID: 675860
• Molecular Formular: C19H17F3N4O2
• Molecular Mass: 390.3590896
• Monoisotopic Mass: 390.13036046
• SMILES: n1c(noc1c1cnc(N2CC(O)CCC2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c20-19(21,22)14-4-1-3-12(9-14)17-24-18(28-25-17)13-6-7-16(23-10-13)26-8-2-5-15(27)11-26/h1,3-4,6-7,9-10,15,27H,2,5,8,11H2
• InChIKey: ZMPWYSCXCHFDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-ol
• Synonyms: 1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3378105
• LogD (pH = 7.4): 4.416389
• Log P: 4.417494
• Molar Refractivity: 119.2492 cm^3
• Polarizability: 36.398357 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.869829

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.03
• LOG S: -5.49
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4