(2E)-3-{4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]phenyl}prop-2-enoic acid

• ChemBase ID: 33734
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: c1(CN2CC(CCC2)C)c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)C)/C=C/C(=O)O
• InChI: InChI=1S/C17H23NO3/c1-13-4-3-9-18(11-13)12-15-10-14(6-8-17(19)20)5-7-16(15)21-2/h5-8,10,13H,3-4,9,11-12H2,1-2H3,(H,19,20)/b8-6+
• InChIKey: IRLOHWFXLGDKOU-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]phenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{4-Methoxy-3-[(3-methylpiperidin-1-yl)-methyl]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD12026918
• PubChem SID: 160997041
• PubChem CID: 25219342

CALCULATED PROPERTIES

• Acid pKa: 3.7694829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39939043
• LogD (pH = 7.4): 0.39423156
• Log P: 0.4035871
• Molar Refractivity: 84.6794 cm^3
• Polarizability: 32.39274 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