1-(prop-2-yn-1-yl)piperidin-4-one

• ChemBase ID: 257646
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: C(#C)CN1CCC(=O)CC1
• Canonical SMILES: C#CCN1CCC(=O)CC1
• InChI: InChI=1S/C8H11NO/c1-2-5-9-6-3-8(10)4-7-9/h1H,3-7H2
• InChIKey: QFDTVCZEYDRQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)piperidin-4-one
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)piperidin-4-one
• Synonyms: 1-(2-propyn-1-yl)-4-piperidinone; 1-prop-2-ynylpiperidin-4-one

Database IDs

• CAS Number: 857190-11-5
• MDL Number: MFCD09945621
• PubChem SID: 164313556
• PubChem CID: 24706160

CALCULATED PROPERTIES

• Acid pKa: 18.158697
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.33592042
• LogD (pH = 7.4): 0.3774626
• Log P: 0.40121585
• Molar Refractivity: 40.0437 cm^3
• Polarizability: 15.236244 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.585

Product Information

• Purity: 95%