5-[1-(piperidin-1-yl)ethyl]furan-2-carboxylic acid

• ChemBase ID: 311998
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(oc(cc1)C(=O)O)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C12H17NO3/c1-9(13-7-3-2-4-8-13)10-5-6-11(16-10)12(14)15/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)
• InChIKey: GHIVIJCNBBEVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(piperidin-1-yl)ethyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[1-(piperidin-1-yl)ethyl]furan-2-carboxylic acid
• Synonyms: 5-[1-(1-piperidinyl)ethyl]-2-furoic acid hydrochloride

Database IDs

• MDL Number: MFCD04149354

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91151804
• LogD (pH = 7.4): -0.9311962
• Log P: -0.911748
• Molar Refractivity: 60.6861 cm^3
• Polarizability: 23.233118 Å^3
• Polar Surface Area: 53.68 Å^2