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

• ChemBase ID: 46640
• Molecular Formular: C19H24ClNO
• Molecular Mass: 317.85296
• Monoisotopic Mass: 317.15464207
• SMILES: N1C(CCOc2ccc(c3ccccc3)cc2)CCCC1.Cl
• Canonical SMILES: C1CCC(NC1)CCOc1ccc(cc1)c1ccccc1.Cl
• InChI: InChI=1S/C19H23NO.ClH/c1-2-6-16(7-3-1)17-9-11-19(12-10-17)21-15-13-18-8-4-5-14-20-18;/h1-3,6-7,9-12,18,20H,4-5,8,13-15H2;1H
• InChIKey: LHWDKUBFRRCDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-phenylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(4-phenylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-[2-([1,1'-Biphenyl]-4-yloxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560528
• PubChem SID: 162051403
• PubChem CID: 56830331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8429547
• LogD (pH = 7.4): 1.4358573
• Log P: 4.0684896
• Molar Refractivity: 87.0594 cm^3
• Polarizability: 35.771847 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false