1-ethyl-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 275891
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1(C(=O)O)(CCN(CC1)CC)c1ccccc1
• Canonical SMILES: CCN1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H19NO2/c1-2-15-10-8-14(9-11-15,13(16)17)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,17)
• InChIKey: MPYNZRXSEXJNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-ethyl-4-phenylpiperidine-4-carboxylic acid
• Synonyms: 1-ethyl-4-phenylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD16208896
• PubChem SID: 164331801
• PubChem CID: 23619953

CALCULATED PROPERTIES

• Molar Refractivity: 67.7146 cm^3
• Polarizability: 26.364664 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.110374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43336383
• LogD (pH = 7.4): -0.4226824
• Log P: -0.42082724

PROPERTIES

Physical Property

• Melting Point: 317 - 319°C
• Hydrophobicity(logP): -0.279

Product Information

• Purity: 95%