1-propanoylpiperidine-4-carboxylic acid

• ChemBase ID: 45768
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)CC)CCC(C(=O)O)CC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C9H15NO3/c1-2-8(11)10-5-3-7(4-6-10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: XLUKLCQSTIHHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propanoylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-propanoylpiperidine-4-carboxylic acid
• Synonyms: 1-Propionyl-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 117705-17-6
• MDL Number: MFCD01414449
• PubChem SID: 162050531
• PubChem CID: 685155

CALCULATED PROPERTIES

• Acid pKa: 4.5139694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8367691
• LogD (pH = 7.4): -2.606948
• Log P: 0.19071029
• Molar Refractivity: 47.2681 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false