2-[3-(piperidin-1-yl)propoxy]benzoic acid

• ChemBase ID: 31614
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: c1(C(=O)O)c(OCCCN2CCCCC2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OCCCN1CCCCC1
• InChI: InChI=1S/C15H21NO3/c17-15(18)13-7-2-3-8-14(13)19-12-6-11-16-9-4-1-5-10-16/h2-3,7-8H,1,4-6,9-12H2,(H,17,18)
• InChIKey: QSAKIQGASMUOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(piperidin-1-yl)propoxy]benzoic acid
• IUPAC Traditional name: 2-[3-(piperidin-1-yl)propoxy]benzoic acid
• Synonyms: 2-(3-Piperidin-1-yl-propoxy)-benzoic acid

Database IDs

• MDL Number: MFCD09039913
• PubChem SID: 160994921
• PubChem CID: 17606954

CALCULATED PROPERTIES

• Acid pKa: 3.592651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33254766
• LogD (pH = 7.4): -0.33318317
• Log P: -0.3296625
• Molar Refractivity: 74.8039 cm^3
• Polarizability: 28.860044 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false