4-propylpiperidine-4-carboxylic acid

• ChemBase ID: 309342
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(C1(CCC)CCNCC1)O
• Canonical SMILES: CCCC1(CCNCC1)C(=O)O
• InChI: InChI=1S/C9H17NO2/c1-2-3-9(8(11)12)4-6-10-7-5-9/h10H,2-7H2,1H3,(H,11,12)
• InChIKey: NRBRYBMTNCETLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 4-propylpiperidine-4-carboxylic acid
• Synonyms: 4-propyl-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 1227465-56-6
• MDL Number: MFCD16556132

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1797884
• LogD (pH = 7.4): -1.1467615
• Log P: -1.1472051
• Molar Refractivity: 46.7783 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 49.33 Å^2