(2E)-3-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid

• ChemBase ID: 33731
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: c1(CN2CCCCC2)c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCCC1)/C=C/C(=O)O
• InChI: InChI=1S/C16H21NO3/c1-20-15-7-5-13(6-8-16(18)19)11-14(15)12-17-9-3-2-4-10-17/h5-8,11H,2-4,9-10,12H2,1H3,(H,18,19)/b8-6+
• InChIKey: PQDWBZGKOXNMSZ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-Methoxy-3-(piperidin-1-ylmethyl)phenyl]-acrylic acid

Database IDs

• MDL Number: MFCD06801434
• PubChem SID: 160997038
• PubChem CID: 6085273

CALCULATED PROPERTIES

• Acid pKa: 3.7693708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.036234345
• LogD (pH = 7.4): 0.019215835
• Log P: 0.040088665
• Molar Refractivity: 80.2078 cm^3
• Polarizability: 30.55089 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