3-(2-phenylphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 20676
• Molecular Formular: C18H22ClNO
• Molecular Mass: 303.82638
• Monoisotopic Mass: 303.13899201
• SMILES: c1(c(OCC2CNCCC2)cccc1)c1ccccc1.Cl
• Canonical SMILES: C1CCC(CN1)COc1ccccc1c1ccccc1.Cl
• InChI: InChI=1S/C18H21NO.ClH/c1-2-8-16(9-3-1)17-10-4-5-11-18(17)20-14-15-7-6-12-19-13-15;/h1-5,8-11,15,19H,6-7,12-14H2;1H
• InChIKey: ODVYKGSJDMNIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-phenylphenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[([1,1'-Biphenyl]-2-yloxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD08166757
• PubChem SID: 160983983
• PubChem CID: 45075320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38682836
• LogD (pH = 7.4): 1.0444157
• Log P: 3.6087155
• Molar Refractivity: 82.533 cm^3
• Polarizability: 33.930717 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