4-methoxy-3-(piperidin-1-ylmethyl)benzoic acid

• ChemBase ID: 122199
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(cc(C(=O)O)ccc1OC)CN1CCCCC1
• Canonical SMILES: COc1ccc(cc1CN1CCCCC1)C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-18-13-6-5-11(14(16)17)9-12(13)10-15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,17)
• InChIKey: UAHKFGGWXWIIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(piperidin-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-methoxy-3-(piperidin-1-ylmethyl)benzoic acid
• Synonyms: 4-methoxy-3-(piperidin-1-ylmethyl)benzoic acid

Database IDs

• MDL Number: MFCD05667174
• PubChem SID: 162216552
• PubChem CID: 7018569

CALCULATED PROPERTIES

• Acid pKa: 3.8263428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45224038
• LogD (pH = 7.4): -0.48376864
• Log P: -0.4481882
• Molar Refractivity: 70.4621 cm^3
• Polarizability: 27.013317 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.781

Product Information

• Purity: 95%