6-[4-(piperidin-1-yl)phenyl]pyridazin-3-ol

• ChemBase ID: 114184
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: n1nc(ccc1c1ccc(N2CCCCC2)cc1)O
• Canonical SMILES: Oc1ccc(nn1)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C15H17N3O/c19-15-9-8-14(16-17-15)12-4-6-13(7-5-12)18-10-2-1-3-11-18/h4-9H,1-3,10-11H2,(H,17,19)
• InChIKey: NYLVWWSDCCXALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(piperidin-1-yl)phenyl]pyridazin-3-ol
• IUPAC Traditional name: 6-[4-(piperidin-1-yl)phenyl]pyridazin-3-ol
• Synonyms: 6-(4-piperidin-1-ylphenyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652674
• PubChem SID: 162099556
• PubChem CID: 22372783

CALCULATED PROPERTIES

• Acid pKa: 8.585586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9931738
• LogD (pH = 7.4): 3.0302858
• Log P: 3.0581813
• Molar Refractivity: 77.3936 cm^3
• Polarizability: 29.736076 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.819

Product Information

• Purity: 95+%