5-phenylpiperidine-3-carboxamide

• ChemBase ID: 238977
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C1(C(=O)N)CC(c2ccccc2)CNC1
• Canonical SMILES: NC(=O)C1CNCC(C1)c1ccccc1
• InChI: InChI=1S/C12H16N2O/c13-12(15)11-6-10(7-14-8-11)9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H2,13,15)
• InChIKey: FLBLONKUAGMTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpiperidine-3-carboxamide
• IUPAC Traditional name: 5-phenylpiperidine-3-carboxamide
• Synonyms: 5-phenylpiperidine-3-carboxamide

Database IDs

• MDL Number: MFCD18073138
• PubChem SID: 164294887
• PubChem CID: 71756281

CALCULATED PROPERTIES

• Acid pKa: 16.563044
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4206803
• LogD (pH = 7.4): -1.2163228
• Log P: 0.7279738
• Molar Refractivity: 59.3101 cm^3
• Polarizability: 23.384916 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.921

Product Information

• Purity: 95%