5-phenylpiperidine-3-carboxylic acid

• ChemBase ID: 237721
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C1(C(=O)O)CC(c2ccccc2)CNC1
• Canonical SMILES: OC(=O)C1CNCC(C1)c1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)
• InChIKey: XORGFPVZKXBBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 5-phenylpiperidine-3-carboxylic acid
• Synonyms: 5-phenylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD22391946
• PubChem SID: 164293631
• PubChem CID: 68875363

CALCULATED PROPERTIES

• Acid pKa: 3.7856684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.94317436
• LogD (pH = 7.4): -0.93736106
• Log P: -0.93689376
• Molar Refractivity: 57.4879 cm^3
• Polarizability: 22.682068 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.641

Product Information

• Purity: 95%