N-(prop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase ID: 115816
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C(=O)(C1CCNCC1)NCC=C
• Canonical SMILES: C=CCNC(=O)C1CCNCC1
• InChI: InChI=1S/C9H16N2O/c1-2-5-11-9(12)8-3-6-10-7-4-8/h2,8,10H,1,3-7H2,(H,11,12)
• InChIKey: ULXRILNDQCOQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)piperidine-4-carboxamide
• Synonyms: N-allylpiperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562402
• PubChem SID: 162100697
• PubChem CID: 16770047

CALCULATED PROPERTIES

• Acid pKa: 16.056654
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1977568
• LogD (pH = 7.4): -2.6133285
• Log P: 0.02821545
• Molar Refractivity: 48.9569 cm^3
• Polarizability: 19.069967 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.165

Product Information

• Purity: 95+%
• Salt Data: HCl