2-{5-[(3-propoxypiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine

• ChemBase ID: 852075
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: c1(nc(on1)CN1CC(OCCC)CCC1)c1nccnc1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C15H21N5O2/c1-2-8-21-12-4-3-7-20(10-12)11-14-18-15(19-22-14)13-9-16-5-6-17-13/h5-6,9,12H,2-4,7-8,10-11H2,1H3
• InChIKey: LECOHOHPHJQWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(3-propoxypiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine
• IUPAC Traditional name: 2-{5-[(3-propoxypiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine
• Synonyms: 2-{5-[(3-propoxy-1-piperidinyl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.23605008
• LogD (pH = 7.4): 1.1649821
• Log P: 1.3266327
• Molar Refractivity: 92.7964 cm^3
• Polarizability: 32.019917 Å^3
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.87
• LOG S: -0.97
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 4