(2E)-3-(3,4-dimethoxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one

• ChemBase ID: 306161
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: c1(c(ccc(c1)/C=C/C(=O)N1CCCCC1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCCCC2)ccc1OC
• InChI: InChI=1S/C16H21NO3/c1-19-14-8-6-13(12-15(14)20-2)7-9-16(18)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3/b9-7+
• InChIKey: RDNRIBOBEOTFJG-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one
• Synonyms: 1-(3,4-Dimethoxycinnamoyl)piperidine

Database IDs

• CAS Number: 128261-84-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3115187
• LogD (pH = 7.4): 2.3115194
• Log P: 2.3115194
• Molar Refractivity: 79.7439 cm^3
• Polarizability: 30.404871 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil