1-(pyrimidin-4-yl)piperidin-4-ol

• ChemBase ID: 242190
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: N1(c2ncncc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccncn1
• InChI: InChI=1S/C9H13N3O/c13-8-2-5-12(6-3-8)9-1-4-10-7-11-9/h1,4,7-8,13H,2-3,5-6H2
• InChIKey: MPGNGESAFITLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(pyrimidin-4-yl)piperidin-4-ol
• Synonyms: 1-(pyrimidin-4-yl)piperidin-4-ol

Database IDs

• MDL Number: MFCD14605725
• PubChem SID: 164298100
• PubChem CID: 17959854

CALCULATED PROPERTIES

• Acid pKa: 15.177715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.122494705
• LogD (pH = 7.4): 0.06719325
• Log P: 0.07029644
• Molar Refractivity: 51.1887 cm^3
• Polarizability: 18.784117 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.82

Product Information

• Purity: 95%