1-(5-propyl-1,3,4-oxadiazol-2-yl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 754760
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: n12c(nnc1cccc2)C1CCN(c2oc(nn2)CCC)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C16H20N6O/c1-2-5-14-18-20-16(23-14)21-10-7-12(8-11-21)15-19-17-13-6-3-4-9-22(13)15/h3-4,6,9,12H,2,5,7-8,10-11H2,1H3
• InChIKey: VNNZHTWIOOEELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-propyl-1,3,4-oxadiazol-2-yl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-(5-propyl-1,3,4-oxadiazol-2-yl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.232866
• LogD (pH = 7.4): 1.2337562
• Log P: 1.2337675
• Molar Refractivity: 90.8856 cm^3
• Polarizability: 32.124977 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -2.84
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 4