3-(piperidin-4-yl)propanoic acid

• ChemBase ID: 256509
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(=O)(CCC1CCNCC1)O
• Canonical SMILES: OC(=O)CCC1CCNCC1
• InChI: InChI=1S/C8H15NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h7,9H,1-6H2,(H,10,11)
• InChIKey: AUYQMCCWFNSFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(piperidin-4-yl)propanoic acid
• Synonyms: 3-piperidin-4-ylpropanoic acid; 3-(4-piperidinyl)propanoic acid

Database IDs

• CAS Number: 1822-32-8
• MDL Number: MFCD03412486
• PubChem SID: 164312419
• PubChem CID: 1520806

CALCULATED PROPERTIES

• Acid pKa: 4.6067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0008023
• LogD (pH = 7.4): -1.958876
• Log P: -1.9594871
• Molar Refractivity: 42.2514 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): -1.704

Product Information

• Purity: 95%