3-{[(3,5-dimethoxyphenyl)methoxy]methyl}piperidine hydrochloride

• ChemBase ID: 47378
• Molecular Formular: C15H24ClNO3
• Molecular Mass: 301.80896
• Monoisotopic Mass: 301.14447131
• SMILES: N1CC(COCc2cc(cc(c2)OC)OC)CCC1.Cl
• Canonical SMILES: COc1cc(COCC2CCCNC2)cc(c1)OC.Cl
• InChI: InChI=1S/C15H23NO3.ClH/c1-17-14-6-13(7-15(8-14)18-2)11-19-10-12-4-3-5-16-9-12;/h6-8,12,16H,3-5,9-11H2,1-2H3;1H
• InChIKey: BFPNEUHWHWEYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,5-dimethoxyphenyl)methoxy]methyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{[(3,5-dimethoxyphenyl)methoxy]methyl}piperidine hydrochloride
• Synonyms: 3,5-Dimethoxybenzyl 3-piperidinylmethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13561245
• PubChem SID: 162052141
• PubChem CID: 56831252

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5496361
• LogD (pH = 7.4): -1.0346881
• Log P: 1.6795957
• Molar Refractivity: 75.4271 cm^3
• Polarizability: 29.736763 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false