4-[4-(1H-imidazol-1-yl)phenoxy]piperidine

• ChemBase ID: 812025
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: C1(CCNCC1)Oc1ccc(cc1)n1cncc1
• Canonical SMILES: N1CCC(CC1)Oc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C14H17N3O/c1-3-13(18-14-5-7-15-8-6-14)4-2-12(1)17-10-9-16-11-17/h1-4,9-11,14-15H,5-8H2
• InChIKey: JAXHYYQLGVOIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-imidazol-1-yl)phenoxy]piperidine
• IUPAC Traditional name: 4-[4-(imidazol-1-yl)phenoxy]piperidine
• Synonyms: 4-(4-IMIDAZOL-1-YL-PHENOXY)-PIPERIDINE

Database IDs

• CAS Number: 397277-13-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.460236
• LogD (pH = 7.4): -1.1731305
• Log P: 1.2224972
• Molar Refractivity: 80.626 cm^3
• Polarizability: 28.104128 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%