1-(4-{[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 266060
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)C)CCC(NC(c2cc3c(OCC3)cc2)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NC(c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C17H24N2O2/c1-12(14-3-4-17-15(11-14)7-10-21-17)18-16-5-8-19(9-6-16)13(2)20/h3-4,11-12,16,18H,5-10H2,1-2H3
• InChIKey: CIRQOFDOOHHWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino}piperidin-1-yl)ethanone
• Synonyms: 1-(4-{[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD13801361
• PubChem SID: 164321970
• PubChem CID: 43791043

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1219053
• LogD (pH = 7.4): -1.2633822
• Log P: 1.0840874
• Molar Refractivity: 83.2199 cm^3
• Polarizability: 32.454887 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.531

Product Information

• Purity: 95%