3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 309589
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C1(C(=O)O)(CNCCC1)CCC
• Canonical SMILES: CCCC1(CCCNC1)C(=O)O
• InChI: InChI=1S/C9H17NO2/c1-2-4-9(8(11)12)5-3-6-10-7-9/h10H,2-7H2,1H3,(H,11,12)
• InChIKey: ALLNHOJPRMMHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 3-propylpiperidine-3-carboxylic acid
• Synonyms: 3-propyl-3-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD18272575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0005238
• LogD (pH = 7.4): -0.99053633
• Log P: -0.99051285
• Molar Refractivity: 46.6243 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 49.33 Å^2