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

• ChemBase ID: 568426
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c(onc1CC(C)C)c1cnc(N2CC(O)CCC2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N1CCCC(C1)O)C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)8-14-18-16(22-19-14)12-5-6-15(17-9-12)20-7-3-4-13(21)10-20/h5-6,9,11,13,21H,3-4,7-8,10H2,1-2H3
• InChIKey: WERVPSQMEVATIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869829
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9928157
• LogD (pH = 7.4): 3.0718584
• Log P: 3.0729702
• Molar Refractivity: 96.2653 cm^3
• Polarizability: 32.350044 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -3.28
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4