N-methyl-1-(prop-2-yn-1-yl)piperidine-2-carboxamide

• ChemBase ID: 271649
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: N1(C(C(=O)NC)CCCC1)CC#C
• Canonical SMILES: C#CCN1CCCCC1C(=O)NC
• InChI: InChI=1S/C10H16N2O/c1-3-7-12-8-5-4-6-9(12)10(13)11-2/h1,9H,4-8H2,2H3,(H,11,13)
• InChIKey: SXMCGABQZKMPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(prop-2-yn-1-yl)piperidine-2-carboxamide
• IUPAC Traditional name: N-methyl-1-(prop-2-yn-1-yl)piperidine-2-carboxamide
• Synonyms: N-methyl-1-(prop-2-yn-1-yl)piperidine-2-carboxamide

Database IDs

• MDL Number: MFCD16044917
• PubChem SID: 164327559
• PubChem CID: 50989029

CALCULATED PROPERTIES

• Acid pKa: 15.826353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3860185
• LogD (pH = 7.4): 0.13803175
• Log P: 0.3752917
• Molar Refractivity: 52.2591 cm^3
• Polarizability: 20.056158 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.036

Product Information

• Purity: 95%