(2E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

• ChemBase ID: 264875
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: N1(C(=O)/C=C/c2cc3c(OCC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)/C=C/c1ccc2c(c1)CCO2
• InChI: InChI=1S/C17H21NO3/c19-12-14-2-1-8-18(11-14)17(20)6-4-13-3-5-16-15(10-13)7-9-21-16/h3-6,10,14,19H,1-2,7-9,11-12H2/b6-4+
• InChIKey: PVMNXVUBFJWPPE-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
• Synonyms: (2E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD13690150
• PubChem SID: 164320785
• PubChem CID: 43422186

CALCULATED PROPERTIES

• Acid pKa: 15.430613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4787003
• LogD (pH = 7.4): 1.4789271
• Log P: 1.4789301
• Molar Refractivity: 82.8918 cm^3
• Polarizability: 31.382238 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.33

Product Information

• Purity: 95%