3-(piperidin-3-yl)butanoic acid

• ChemBase ID: 239113
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(CC(C1CNCCC1)C)O
• Canonical SMILES: OC(=O)CC(C1CCCNC1)C
• InChI: InChI=1S/C9H17NO2/c1-7(5-9(11)12)8-3-2-4-10-6-8/h7-8,10H,2-6H2,1H3,(H,11,12)
• InChIKey: DXUVFXUATDRNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-3-yl)butanoic acid
• IUPAC Traditional name: 3-(piperidin-3-yl)butanoic acid
• Synonyms: 3-(piperidin-3-yl)butanoic acid

Database IDs

• MDL Number: MFCD20232627
• PubChem SID: 164295023
• PubChem CID: 71691534

CALCULATED PROPERTIES

• Acid pKa: 4.660133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.64106
• LogD (pH = 7.4): -1.5939001
• Log P: -1.5943606
• Molar Refractivity: 46.723 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.305

Product Information

• Purity: 95%