2-methoxy-1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 783165
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1c(onc1c1ccncc1)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C15H18N4O3/c1-21-10-13(20)19-8-2-3-12(9-19)15-17-14(18-22-15)11-4-6-16-7-5-11/h4-7,12H,2-3,8-10H2,1H3
• InChIKey: MVOIICXPVUSTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• Synonyms: 4-{5-[1-(methoxyacetyl)-3-piperidinyl]-1,2,4-oxadiazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.830288
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7762899
• LogD (pH = 7.4): 0.7768372
• Log P: 0.7768442
• Molar Refractivity: 90.6659 cm^3
• Polarizability: 30.763803 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.91
• LOG S: -2.18
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4