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

• ChemBase ID: 264830
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: N1(C(=O)C)CCC(NCc2cc3c(OCC3)cc2)CC1.Cl
• Canonical SMILES: CC(=O)N1CCC(CC1)NCc1ccc2c(c1)CCO2.Cl
• InChI: InChI=1S/C16H22N2O2.ClH/c1-12(19)18-7-4-15(5-8-18)17-11-13-2-3-16-14(10-13)6-9-20-16;/h2-3,10,15,17H,4-9,11H2,1H3;1H
• InChIKey: AUZOROXSCKZEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705646
• PubChem SID: 164320740
• PubChem CID: 47002297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5311654
• LogD (pH = 7.4): -1.6061333
• Log P: 0.66751236
• Molar Refractivity: 78.8011 cm^3
• Polarizability: 30.613297 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.222

Product Information

• Purity: 95%