(1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-propylpiperidin-3-yl)methanol

• ChemBase ID: 721280
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: n1c(oc(n1)CN1CC(CO)(CCC1)CCC)c1cc(F)ccc1
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C18H24FN3O2/c1-2-7-18(13-23)8-4-9-22(12-18)11-16-20-21-17(24-16)14-5-3-6-15(19)10-14/h3,5-6,10,23H,2,4,7-9,11-13H2,1H3
• InChIKey: XNHVFBSFMNCWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-propylpiperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-propylpiperidin-3-yl)methanol
• Synonyms: (1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-propylpiperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2650482
• LogD (pH = 7.4): 1.9345945
• Log P: 2.3384268
• Molar Refractivity: 102.1597 cm^3
• Polarizability: 35.214367 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -2.72
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6