4-[2-(4-benzylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46675
• Molecular Formular: C20H26ClNO
• Molecular Mass: 331.87954
• Monoisotopic Mass: 331.17029214
• SMILES: N1CCC(CCOc2ccc(Cc3ccccc3)cc2)CC1.Cl
• Canonical SMILES: N1CCC(CC1)CCOc1ccc(cc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H25NO.ClH/c1-2-4-18(5-3-1)16-19-6-8-20(9-7-19)22-15-12-17-10-13-21-14-11-17;/h1-9,17,21H,10-16H2;1H
• InChIKey: QQDDEMNORHURQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-benzylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(4-benzylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-[2-(4-Benzylphenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560562
• PubChem SID: 162051438
• PubChem CID: 56830373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1467566
• LogD (pH = 7.4): 1.6031467
• Log P: 4.3783426
• Molar Refractivity: 91.9108 cm^3
• Polarizability: 36.115967 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false