3-(piperidin-1-yl)-4-propoxybenzoic acid

• ChemBase ID: 31714
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: c1(N2CCCCC2)cc(C(=O)O)ccc1OCCC
• Canonical SMILES: CCCOc1ccc(cc1N1CCCCC1)C(=O)O
• InChI: InChI=1S/C15H21NO3/c1-2-10-19-14-7-6-12(15(17)18)11-13(14)16-8-4-3-5-9-16/h6-7,11H,2-5,8-10H2,1H3,(H,17,18)
• InChIKey: UCYVVGNZIIQLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)-4-propoxybenzoic acid
• IUPAC Traditional name: 3-(piperidin-1-yl)-4-propoxybenzoic acid
• Synonyms: 3-Piperidin-1-yl-4-propoxy-benzoic acid

Database IDs

• MDL Number: MFCD11052204
• PubChem SID: 160995021
• PubChem CID: 17607998

CALCULATED PROPERTIES

• Acid pKa: 5.0642896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.715623
• LogD (pH = 7.4): 0.9781007
• Log P: 3.173454
• Molar Refractivity: 75.6206 cm^3
• Polarizability: 28.475113 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false