1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one

• ChemBase ID: 306145
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1(c(ccc(c1)/C=C/C(=O)N1CCC=CC1=O)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC=CC2=O)ccc1OC
• InChI: InChI=1S/C16H17NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h3,5-9,11H,4,10H2,1-2H3/b9-7+
• InChIKey: GZWWKXIXYHBDDX-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one
• IUPAC Traditional name: 1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2-one
• Synonyms: 3'-Demethoxypiplartine

Database IDs

• CAS Number: 130263-10-4

CALCULATED PROPERTIES

• Acid pKa: 17.765062
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8954806
• LogD (pH = 7.4): 1.8954806
• Log P: 1.8954806
• Molar Refractivity: 80.8607 cm^3
• Polarizability: 30.247221 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder