N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 279640
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(NCc1occc1)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccco1
• InChI: InChI=1S/C11H16N2O2/c14-11(9-3-5-12-6-4-9)13-8-10-2-1-7-15-10/h1-2,7,9,12H,3-6,8H2,(H,13,14)
• InChIKey: XWVGZBTVTLJLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-(2-furylmethyl)piperidine-4-carboxamide

Database IDs

• CAS Number: 429633-39-6
• MDL Number: MFCD02922400
• PubChem SID: 164335550
• PubChem CID: 3714803

CALCULATED PROPERTIES

• Acid pKa: 13.648421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.144285
• LogD (pH = 7.4): -2.5598376
• Log P: 0.08168539
• Molar Refractivity: 56.7977 cm^3
• Polarizability: 22.09628 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.262

Product Information

• Purity: 95%