methyl 1-phenylpiperidine-4-carboxylate

• ChemBase ID: 292411
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: COC(=O)C1CCN(CC1)c1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C13H17NO2/c1-16-13(15)11-7-9-14(10-8-11)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: TXVUDADHCCUPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-phenylpiperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-phenylpiperidine-4-carboxylate
• Synonyms: Methyl 1-phenylpiperidine-4-carboxylate

Database IDs

• CAS Number: 1093641-45-2
• PubChem SID: 180677942
• PubChem CID: 59559569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9939855
• LogD (pH = 7.4): 2.2947242
• Log P: 2.3002944
• Molar Refractivity: 63.6376 cm^3
• Polarizability: 24.393358 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%