methyl 5-phenylpiperidine-3-carboxylate

• ChemBase ID: 238976
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1(C(=O)OC)CC(c2ccccc2)CNC1
• Canonical SMILES: COC(=O)C1CNCC(C1)c1ccccc1
• InChI: InChI=1S/C13H17NO2/c1-16-13(15)12-7-11(8-14-9-12)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3
• InChIKey: ZRRCBQONYBQKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-phenylpiperidine-3-carboxylate
• IUPAC Traditional name: methyl 5-phenylpiperidine-3-carboxylate
• Synonyms: methyl 5-phenylpiperidine-3-carboxylate

Database IDs

• MDL Number: MFCD22392013
• PubChem SID: 164294886
• PubChem CID: 66660397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3780296
• LogD (pH = 7.4): 0.059104767
• Log P: 1.6808105
• Molar Refractivity: 62.257 cm^3
• Polarizability: 24.779867 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.093

Product Information

• Purity: 95%