4-[2-(piperidin-1-yl)ethoxy]benzoic acid

• ChemBase ID: 18747
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(c1ccc(cc1)OCCN1CCCCC1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C14H19NO3/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15/h4-7H,1-3,8-11H2,(H,16,17)
• InChIKey: XARCCBKWQPACEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidin-1-yl)ethoxy]benzoic acid
• IUPAC Traditional name: 4-[2-(piperidin-1-yl)ethoxy]benzoic acid
• Synonyms: 4-(2-Piperidin-1-yl-ethoxy)-benzoic acid

Database IDs

• MDL Number: MFCD01871351
• PubChem SID: 160982054
• PubChem CID: 5743836

CALCULATED PROPERTIES

• Acid pKa: 4.1514893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39756048
• LogD (pH = 7.4): -0.3938536
• Log P: -0.3869644
• Molar Refractivity: 69.9385 cm^3
• Polarizability: 27.017662 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