4-(3-methylphenyl)piperidine

• ChemBase ID: 800997
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: C1(CCNCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1CCNCC1
• InChI: InChI=1S/C12H17N/c1-10-3-2-4-12(9-10)11-5-7-13-8-6-11/h2-4,9,11,13H,5-8H2,1H3
• InChIKey: JSJOAQXQUOPHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)piperidine
• IUPAC Traditional name: 4-(3-methylphenyl)piperidine
• Synonyms: 4-(3-Methylphenyl)piperidine

Database IDs

• CAS Number: 111153-83-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6304651
• LogD (pH = 7.4): 0.022006143
• Log P: 2.591732
• Molar Refractivity: 56.5202 cm^3
• Polarizability: 22.077408 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%