1-(prop-2-yn-1-yl)piperidin-2-one

• ChemBase ID: 234862
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: N1(C(=O)CCCC1)CC#C
• Canonical SMILES: C#CCN1CCCCC1=O
• InChI: InChI=1S/C8H11NO/c1-2-6-9-7-4-3-5-8(9)10/h1H,3-7H2
• InChIKey: CKLYEKVPUJOEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)piperidin-2-one
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)piperidin-2-one
• Synonyms: 1-(prop-2-yn-1-yl)piperidin-2-one

Database IDs

• MDL Number: MFCD13176297
• PubChem SID: 164290772
• PubChem CID: 13289794

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3167184
• LogD (pH = 7.4): 0.3167185
• Log P: 0.3167185
• Molar Refractivity: 39.3358 cm^3
• Polarizability: 14.848513 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.762

Product Information

• Purity: 95%