3-(piperidin-4-yl)butanoic acid

• ChemBase ID: 240286
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(CC(C1CCNCC1)C)O
• Canonical SMILES: CC(C1CCNCC1)CC(=O)O
• InChI: InChI=1S/C9H17NO2/c1-7(6-9(11)12)8-2-4-10-5-3-8/h7-8,10H,2-6H2,1H3,(H,11,12)
• InChIKey: IWWZSCISJMQRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)butanoic acid
• IUPAC Traditional name: 3-(piperidin-4-yl)butanoic acid
• Synonyms: 3-(piperidin-4-yl)butanoic acid

Database IDs

• MDL Number: MFCD13184131
• PubChem SID: 164296196
• PubChem CID: 19878365

CALCULATED PROPERTIES

• Acid pKa: 4.661361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7190721
• LogD (pH = 7.4): -1.6719043
• Log P: -1.6727182
• Molar Refractivity: 46.8 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

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): -1.305

Product Information

• Purity: 95%