4-(4-benzylphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 22339
• Molecular Formular: C19H24ClNO
• Molecular Mass: 317.85296
• Monoisotopic Mass: 317.15464207
• SMILES: N1CCC(COc2ccc(Cc3ccccc3)cc2)CC1.Cl
• Canonical SMILES: N1CCC(CC1)COc1ccc(cc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C19H23NO.ClH/c1-2-4-16(5-3-1)14-17-6-8-19(9-7-17)21-15-18-10-12-20-13-11-18;/h1-9,18,20H,10-15H2;1H
• InChIKey: KTAHNYFCGACMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-benzylphenoxymethyl)piperidine hydrochloride
• Synonyms: 4-[(4-Benzylphenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD09859621
• PubChem SID: 160985646
• PubChem CID: 23722974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78030664
• LogD (pH = 7.4): 1.2410774
• Log P: 4.0117273
• Molar Refractivity: 87.2328 cm^3
• Polarizability: 34.269157 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