3-[(4-methoxyphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 76406
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: N1CC(Cc2ccc(cc2)OC)CCC1.Cl
• Canonical SMILES: COc1ccc(cc1)CC1CCCNC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-15-13-6-4-11(5-7-13)9-12-3-2-8-14-10-12;/h4-7,12,14H,2-3,8-10H2,1H3;1H
• InChIKey: RHHZAZRBJHYYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]piperidine hydrochloride
• Synonyms: 3-(4-methoxybenzyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD04113624
• PubChem SID: 162041311
• PubChem CID: 17998835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.785165
• LogD (pH = 7.4): -0.24973293
• Log P: 2.443162
• Molar Refractivity: 62.4662 cm^3
• Polarizability: 24.63586 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true