4-[(4-phenoxyphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 806742
• Molecular Formular: C18H22ClNO
• Molecular Mass: 303.82638
• Monoisotopic Mass: 303.13899201
• SMILES: Cl.C1(CCNCC1)Cc1ccc(cc1)Oc1ccccc1
• Canonical SMILES: N1CCC(CC1)Cc1ccc(cc1)Oc1ccccc1.Cl
• InChI: InChI=1S/C18H21NO.ClH/c1-2-4-17(5-3-1)20-18-8-6-15(7-9-18)14-16-10-12-19-13-11-16;/h1-9,16,19H,10-14H2;1H
• InChIKey: MMQDTWVRYJBUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-phenoxyphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(4-phenoxyphenyl)methyl]piperidine hydrochloride
• Synonyms: 4-(4-PHENOXY-BENZYL)-PIPERIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 1172749-25-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7916003
• LogD (pH = 7.4): 1.2485102
• Log P: 4.0231667
• Molar Refractivity: 82.3208 cm^3
• Polarizability: 32.482197 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%