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

• ChemBase ID: 249190
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: C(=O)(N1CCCCC1)C=C
• Canonical SMILES: C=CC(=O)N1CCCCC1
• InChI: InChI=1S/C8H13NO/c1-2-8(10)9-6-4-3-5-7-9/h2H,1,3-7H2
• InChIKey: RESPXSHDJQUNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00085224
• PubChem SID: 164305100
• PubChem CID: 350473

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0236013
• LogD (pH = 7.4): 1.0237215
• Log P: 1.0237229
• Molar Refractivity: 41.049 cm^3
• Polarizability: 15.701157 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%