4-(2-bromo-4-phenylphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 46914
• Molecular Formular: C18H21BrClNO
• Molecular Mass: 382.72244
• Monoisotopic Mass: 381.04950398
• SMILES: c1(cc(c(OCC2CCNCC2)cc1)Br)c1ccccc1.Cl
• Canonical SMILES: Brc1cc(ccc1OCC1CCNCC1)c1ccccc1.Cl
• InChI: InChI=1S/C18H20BrNO.ClH/c19-17-12-16(15-4-2-1-3-5-15)6-7-18(17)21-13-14-8-10-20-11-9-14;/h1-7,12,14,20H,8-11,13H2;1H
• InChIKey: ZNJXYTMRWOJLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromo-4-phenylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-bromo-4-phenylphenoxymethyl)piperidine hydrochloride
• Synonyms: 4-{[(3-Bromo[1,1'-biphenyl]-4-yl)oxy]-methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560801
• PubChem SID: 162051677
• PubChem CID: 56830737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1044906
• LogD (pH = 7.4): 1.5652614
• Log P: 4.3359113
• Molar Refractivity: 90.2546 cm^3
• Polarizability: 36.443428 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false