1-cyclopentylpiperidin-3-one

• ChemBase ID: 68172
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: N1(CC(=O)CCC1)C1CCCC1
• Canonical SMILES: O=C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C10H17NO/c12-10-6-3-7-11(8-10)9-4-1-2-5-9/h9H,1-8H2
• InChIKey: GBWPGGCAYKOXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentylpiperidin-3-one
• IUPAC Traditional name: 1-cyclopentylpiperidin-3-one
• Synonyms: 1-Cyclopentylpiperidin-3-one

Database IDs

• CAS Number: 886365-33-9
• MDL Number: MFCD07374383
• PubChem SID: 162033904
• PubChem CID: 45789843

CALCULATED PROPERTIES

• Acid pKa: 18.599304
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.032840148
• LogD (pH = 7.4): 1.4006904
• Log P: 1.5794832
• Molar Refractivity: 48.9323 cm^3
• Polarizability: 19.28913 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%