[1-(piperidin-4-yl)-1H-imidazol-5-yl]methanol

• ChemBase ID: 815370
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: C(O)c1n(cnc1)C1CCNCC1
• Canonical SMILES: OCc1cncn1C1CCNCC1
• InChI: InChI=1S/C9H15N3O/c13-6-9-5-11-7-12(9)8-1-3-10-4-2-8/h5,7-8,10,13H,1-4,6H2
• InChIKey: WXXLBZZHPVSUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(piperidin-4-yl)-1H-imidazol-5-yl]methanol
• IUPAC Traditional name: [3-(piperidin-4-yl)imidazol-4-yl]methanol
• Synonyms: (1-(piperidin-4-yl)-1H-imidazol-5-yl)methanol

Database IDs

• CAS Number: 1060814-34-7

CALCULATED PROPERTIES

• Acid pKa: 14.425747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.7918744
• LogD (pH = 7.4): -3.7612255
• Log P: -1.1251386
• Molar Refractivity: 50.7593 cm^3
• Polarizability: 19.527668 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%