4-[(4-bromophenyl)methoxy]piperidine

• ChemBase ID: 117828
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: N1CCC(OCc2ccc(Br)cc2)CC1
• Canonical SMILES: Brc1ccc(cc1)COC1CCNCC1
• InChI: InChI=1S/C12H16BrNO/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h1-4,12,14H,5-9H2
• InChIKey: FYQRZXJLGKAUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromophenyl)methoxy]piperidine
• IUPAC Traditional name: 4-[(4-bromophenyl)methoxy]piperidine
• Synonyms: 4-[(4-bromobenzyl)oxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561214
• PubChem SID: 162098076
• PubChem CID: 13194467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9584005
• LogD (pH = 7.4): -0.26997745
• Log P: 2.2615333
• Molar Refractivity: 65.4043 cm^3
• Polarizability: 25.585096 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.056

Product Information

• Purity: 95+%
• Salt Data: HCl