3-(4-phenylphenoxy)piperidine hydrochloride

• ChemBase ID: 20886
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: c1(c2ccccc2)ccc(OC2CNCCC2)cc1.Cl
• Canonical SMILES: C1CCC(CN1)Oc1ccc(cc1)c1ccccc1.Cl
• InChI: InChI=1S/C17H19NO.ClH/c1-2-5-14(6-3-1)15-8-10-16(11-9-15)19-17-7-4-12-18-13-17;/h1-3,5-6,8-11,17-18H,4,7,12-13H2;1H
• InChIKey: UJNYGQNGFUDGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-phenylphenoxy)piperidine hydrochloride
• Synonyms: 3-([1,1'-Biphenyl]-4-yloxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD11100495
• PubChem SID: 160984193
• PubChem CID: 46735665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3963202
• LogD (pH = 7.4): 1.5182586
• Log P: 3.563961
• Molar Refractivity: 77.593 cm^3
• Polarizability: 32.07794 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false