4-ethoxy-3-(piperidin-1-yl)benzoic acid

• ChemBase ID: 31711
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(N2CCCCC2)cc(C(=O)O)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1N1CCCCC1)C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-2-18-13-7-6-11(14(16)17)10-12(13)15-8-4-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
• InChIKey: ZQVFSUBNQLLUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-ethoxy-3-(piperidin-1-yl)benzoic acid
• Synonyms: 4-Ethoxy-3-piperidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD11053227
• PubChem SID: 160995018
• PubChem CID: 17607995

CALCULATED PROPERTIES

• Acid pKa: 5.0647078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.193347
• LogD (pH = 7.4): 0.4559157
• Log P: 2.6506763
• Molar Refractivity: 71.0966 cm^3
• Polarizability: 26.637144 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false