tert-butyl 4-{[(6-oxo-1,6-dihydropyridazin-3-yl)oxy]methyl}piperidine-1-carboxylate

• ChemBase ID: 115774
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: C(=O)(N1CCC(COc2n[nH]c(=O)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)COc1ccc(=O)[nH]n1)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O4/c1-15(2,3)22-14(20)18-8-6-11(7-9-18)10-21-13-5-4-12(19)16-17-13/h4-5,11H,6-10H2,1-3H3,(H,16,19)
• InChIKey: YAHXROQEABJSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[(6-oxo-1,6-dihydropyridazin-3-yl)oxy]methyl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[(6-oxo-1H-pyridazin-3-yl)oxy]methyl}piperidine-1-carboxylate
• Synonyms: tert-butyl 4-{[(6-oxo-1,6-dihydropyridazin-3-yl)oxy]methyl}piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD16652938
• PubChem SID: 162100453
• PubChem CID: 49657821

CALCULATED PROPERTIES

• Acid pKa: 8.463172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1056043
• LogD (pH = 7.4): 1.0742694
• Log P: 1.106023
• Molar Refractivity: 81.8938 cm^3
• Polarizability: 31.256681 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.247

Product Information

• Purity: 95+%