3-[2-(4-benzylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46676
• Molecular Formular: C20H26ClNO
• Molecular Mass: 331.87954
• Monoisotopic Mass: 331.17029214
• SMILES: N1CC(CCOc2ccc(Cc3ccccc3)cc2)CCC1.Cl
• Canonical SMILES: C1CCC(CN1)CCOc1ccc(cc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H25NO.ClH/c1-2-5-17(6-3-1)15-18-8-10-20(11-9-18)22-14-12-19-7-4-13-21-16-19;/h1-3,5-6,8-11,19,21H,4,7,12-16H2;1H
• InChIKey: ZMCDXUBVRWRKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-benzylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(4-benzylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 3-[2-(4-Benzylphenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560563
• PubChem SID: 162051439
• PubChem CID: 56830374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.221974
• LogD (pH = 7.4): 1.5980241
• Log P: 4.456296
• Molar Refractivity: 91.8338 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