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

• ChemBase ID: 47376
• Molecular Formular: C14H22ClNO3
• Molecular Mass: 287.78238
• Monoisotopic Mass: 287.12882125
• SMILES: N1CC(OCc2cc(cc(c2)OC)OC)CCC1.Cl
• Canonical SMILES: COc1cc(COC2CCCNC2)cc(c1)OC.Cl
• InChI: InChI=1S/C14H21NO3.ClH/c1-16-13-6-11(7-14(8-13)17-2)10-18-12-4-3-5-15-9-12;/h6-8,12,15H,3-5,9-10H2,1-2H3;1H
• InChIKey: ROIJRMFXXDTDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethoxyphenyl)methoxy]piperidine hydrochloride
• IUPAC Traditional name: 3-[(3,5-dimethoxyphenyl)methoxy]piperidine hydrochloride
• Synonyms: 3-[(3,5-Dimethoxybenzyl)oxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561243
• PubChem SID: 162052139
• PubChem CID: 56831249

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5555243
• LogD (pH = 7.4): -0.56673163
• Log P: 1.6348411
• Molar Refractivity: 70.4871 cm^3
• Polarizability: 27.895477 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false