1-(pentan-3-yl)piperidin-4-one

• ChemBase ID: 268276
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: N1(CCC(=O)CC1)C(CC)CC
• Canonical SMILES: CCC(N1CCC(=O)CC1)CC
• InChI: InChI=1S/C10H19NO/c1-3-9(4-2)11-7-5-10(12)6-8-11/h9H,3-8H2,1-2H3
• InChIKey: NUWRORAIHKGQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentan-3-yl)piperidin-4-one
• IUPAC Traditional name: 1-(pentan-3-yl)piperidin-4-one
• Synonyms: 1-(pentan-3-yl)piperidin-4-one

Database IDs

• MDL Number: MFCD09935588
• PubChem SID: 164324186
• PubChem CID: 13537410

CALCULATED PROPERTIES

• Acid pKa: 17.775036
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.53233397
• LogD (pH = 7.4): 1.2372947
• Log P: 1.9915606
• Molar Refractivity: 50.6789 cm^3
• Polarizability: 20.021254 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%