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

• ChemBase ID: 46628
• Molecular Formular: C20H26ClNO2
• Molecular Mass: 347.87894
• Monoisotopic Mass: 347.16520676
• SMILES: N1C(CCOc2ccc(OCc3ccccc3)cc2)CCCC1.Cl
• Canonical SMILES: C1CCC(NC1)CCOc1ccc(cc1)OCc1ccccc1.Cl
• InChI: InChI=1S/C20H25NO2.ClH/c1-2-6-17(7-3-1)16-23-20-11-9-19(10-12-20)22-15-13-18-8-4-5-14-21-18;/h1-3,6-7,9-12,18,21H,4-5,8,13-16H2;1H
• InChIKey: OJTHQTZOJMTDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560516
• PubChem SID: 162051391
• PubChem CID: 56830314

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7625312
• LogD (pH = 7.4): 1.3554337
• Log P: 3.988066
• Molar Refractivity: 92.999 cm^3
• Polarizability: 36.8296 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false