1-butanoylpiperidine-3-carboxylic acid

• ChemBase ID: 261764
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)CCC)CC(C(=O)O)CCC1
• Canonical SMILES: CCCC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C10H17NO3/c1-2-4-9(12)11-6-3-5-8(7-11)10(13)14/h8H,2-7H2,1H3,(H,13,14)
• InChIKey: PCAOWXFECSLJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butanoylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-butanoylpiperidine-3-carboxylic acid
• Synonyms: 1-butanoylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09813958
• PubChem SID: 164317674
• PubChem CID: 20118758

CALCULATED PROPERTIES

• Acid pKa: 4.5717363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18442908
• LogD (pH = 7.4): -1.9589218
• Log P: 0.7911864
• Molar Refractivity: 51.7151 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.596

Product Information

• Purity: 95%