3-(4-methoxyphenyl)piperidine

• ChemBase ID: 34545
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1CNCC(C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C12H17NO/c1-14-12-6-4-10(5-7-12)11-3-2-8-13-9-11/h4-7,11,13H,2-3,8-9H2,1H3
• InChIKey: XOFIBRNSGSEFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)piperidine
• IUPAC Traditional name: 3-(4-methoxyphenyl)piperidine
• Synonyms: 3-(4-Methoxyphenyl)piperidine

Database IDs

• CAS Number: 19725-26-9
• MDL Number: MFCD09837353
• PubChem SID: 160997852
• PubChem CID: 12937920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2231449
• LogD (pH = 7.4): -0.5631183
• Log P: 1.9985932
• Molar Refractivity: 57.8652 cm^3
• Polarizability: 22.788351 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false