3-{2-[(4-phenylphenyl)methoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46400
• Molecular Formular: C20H26ClNO
• Molecular Mass: 331.87954
• Monoisotopic Mass: 331.17029214
• SMILES: c1(c2ccccc2)ccc(cc1)COCCC1CNCCC1.Cl
• Canonical SMILES: C1CCC(CN1)CCOCc1ccc(cc1)c1ccccc1.Cl
• InChI: InChI=1S/C20H25NO.ClH/c1-2-6-19(7-3-1)20-10-8-18(9-11-20)16-22-14-12-17-5-4-13-21-15-17;/h1-3,6-11,17,21H,4-5,12-16H2;1H
• InChIKey: GSTPMWBEALZRGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-phenylphenyl)methoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{2-[(4-phenylphenyl)methoxy]ethyl}piperidine hydrochloride
• Synonyms: 3-[2-([1,1'-Biphenyl]-4-ylmethoxy)ethyl]-piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560287
• PubChem SID: 162051163
• PubChem CID: 56829966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8108531
• LogD (pH = 7.4): 1.186896
• Log P: 4.0451756
• Molar Refractivity: 92.3367 cm^3
• Polarizability: 37.631626 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