3-{2-[4-(benzyloxy)phenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46627
• Molecular Formular: C20H26ClNO2
• Molecular Mass: 347.87894
• Monoisotopic Mass: 347.16520676
• SMILES: N1CC(CCOc2ccc(OCc3ccccc3)cc2)CCC1.Cl
• Canonical SMILES: C1CCC(CN1)CCOc1ccc(cc1)OCc1ccccc1.Cl
• InChI: InChI=1S/C20H25NO2.ClH/c1-2-5-18(6-3-1)16-23-20-10-8-19(9-11-20)22-14-12-17-7-4-13-21-15-17;/h1-3,5-6,8-11,17,21H,4,7,12-16H2;1H
• InChIKey: DLZCZWFWINADER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(benzyloxy)phenoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{2-[4-(benzyloxy)phenoxy]ethyl}piperidine hydrochloride
• Synonyms: 3-{2-[4-(Benzyloxy)phenoxy]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560515
• PubChem SID: 162051390
• PubChem CID: 56830312

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69698185
• LogD (pH = 7.4): 1.0730319
• Log P: 3.931304
• Molar Refractivity: 93.1724 cm^3
• Polarizability: 36.829605 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false