3-[(3,5-dimethoxyphenyl)methyl]piperidine

• ChemBase ID: 50209
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: c1(cc(cc(c1)OC)OC)CC1CNCCC1
• Canonical SMILES: COc1cc(CC2CCCNC2)cc(c1)OC
• InChI: InChI=1S/C14H21NO2/c1-16-13-7-12(8-14(9-13)17-2)6-11-4-3-5-15-10-11/h7-9,11,15H,3-6,10H2,1-2H3
• InChIKey: SZUZYVZKOXQCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562911
• PubChem SID: 162054972
• PubChem CID: 53409267

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9413701
• LogD (pH = 7.4): -0.37476423
• Log P: 2.2854905
• Molar Refractivity: 68.9294 cm^3
• Polarizability: 27.135376 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false