4-hydroxy-1-propylpiperidine-4-carboxylic acid

• ChemBase ID: 308835
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C1(C(=O)O)(CCN(CC1)CCC)O
• Canonical SMILES: CCCN1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C9H17NO3/c1-2-5-10-6-3-9(13,4-7-10)8(11)12/h13H,2-7H2,1H3,(H,11,12)
• InChIKey: RJBSZFHHAVHGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-propylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-propylpiperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-propyl-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 1208939-10-9
• MDL Number: MFCD12198492

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.641716
• LogD (pH = 7.4): -2.6403987
• Log P: -2.638095
• Molar Refractivity: 49.1094 cm^3
• Polarizability: 19.27312 Å^3
• Polar Surface Area: 60.77 Å^2