1-(4-hydroxypiperidin-1-yl)butan-1-one

• ChemBase ID: 265956
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(C(=O)CCC)CCC(CC1)O
• Canonical SMILES: CCCC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C9H17NO2/c1-2-3-9(12)10-6-4-8(11)5-7-10/h8,11H,2-7H2,1H3
• InChIKey: LWFBGOMJEYADOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxypiperidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-(4-hydroxypiperidin-1-yl)butan-1-one
• Synonyms: 1-(4-hydroxypiperidin-1-yl)butan-1-one

Database IDs

• MDL Number: MFCD11044216
• PubChem SID: 164321866
• PubChem CID: 23295198

CALCULATED PROPERTIES

• Acid pKa: 15.177588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11977394
• LogD (pH = 7.4): -0.11977212
• Log P: -0.11977209
• Molar Refractivity: 47.2115 cm^3
• Polarizability: 18.417294 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.048

Product Information

• Purity: 95%