3-(4-phenoxyphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 20699
• Molecular Formular: C18H22ClNO2
• Molecular Mass: 319.82578
• Monoisotopic Mass: 319.13390663
• SMILES: N1CC(COc2ccc(Oc3ccccc3)cc2)CCC1.Cl
• Canonical SMILES: C1CCC(CN1)COc1ccc(cc1)Oc1ccccc1.Cl
• InChI: InChI=1S/C18H21NO2.ClH/c1-2-6-17(7-3-1)21-18-10-8-16(9-11-18)20-14-15-5-4-12-19-13-15;/h1-3,6-11,15,19H,4-5,12-14H2;1H
• InChIKey: MXKCDYBBCCFEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenoxyphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-phenoxyphenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(4-Phenoxyphenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD09997058
• PubChem SID: 160984006
• PubChem CID: 46735617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23989019
• LogD (pH = 7.4): 0.8974774
• Log P: 3.4617774
• Molar Refractivity: 83.6376 cm^3
• Polarizability: 33.201122 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false