3-{5-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 623469
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(oc(nn1)C(C)(C)C)N1CC(c2nc(no2)c2cnccc2)CCC1
• Canonical SMILES: CC(c1nnc(o1)N1CCCC(C1)c1onc(n1)c1cccnc1)(C)C
• InChI: InChI=1S/C18H22N6O2/c1-18(2,3)16-21-22-17(25-16)24-9-5-7-13(11-24)15-20-14(23-26-15)12-6-4-8-19-10-12/h4,6,8,10,13H,5,7,9,11H2,1-3H3
• InChIKey: OBYWRRSNDDHKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC Traditional name: 3-{5-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• Synonyms: 3-{5-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2736259
• LogD (pH = 7.4): 3.2793553
• Log P: 3.279429
• Molar Refractivity: 108.9818 cm^3
• Polarizability: 36.387104 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.07
• LOG S: -4.29
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 4