4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 308532
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: n1cn(cc1)CC1(CCNCC1)O
• Canonical SMILES: OC1(CCNCC1)Cn1cncc1
• InChI: InChI=1S/C9H15N3O/c13-9(1-3-10-4-2-9)7-12-6-5-11-8-12/h5-6,8,10,13H,1-4,7H2
• InChIKey: LUDVFFBKGBACJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)piperidin-4-ol
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-4-piperidinol

Database IDs

• CAS Number: 1033693-17-2
• MDL Number: MFCD10686633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.7717047
• LogD (pH = 7.4): -3.3709598
• Log P: -1.0441233
• Molar Refractivity: 50.2478 cm^3
• Polarizability: 19.532349 Å^3
• Polar Surface Area: 50.08 Å^2