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

• ChemBase ID: 46399
• Molecular Formular: C20H26ClNO
• Molecular Mass: 331.87954
• Monoisotopic Mass: 331.17029214
• SMILES: c1(c2ccccc2)ccc(cc1)COCCC1CCNCC1.Cl
• Canonical SMILES: O(Cc1ccc(cc1)c1ccccc1)CCC1CCNCC1.Cl
• InChI: InChI=1S/C20H25NO.ClH/c1-2-4-19(5-3-1)20-8-6-18(7-9-20)16-22-15-12-17-10-13-21-14-11-17;/h1-9,17,21H,10-16H2;1H
• InChIKey: XTMROLLYAZQTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560286
• PubChem SID: 162051162
• PubChem CID: 56829964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73563606
• LogD (pH = 7.4): 1.1920259
• Log P: 3.9672217
• Molar Refractivity: 92.4137 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