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

• ChemBase ID: 265151
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(C(=O)C)CCC(NCc2cc3c(OCC3)cc2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C16H22N2O2/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
• InChIKey: SIDYPHYZQGHPON-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
• IUPAC Traditional name: 1-{4-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-{4-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]piperidin-1-yl}ethan-1-one

Database IDs

• MDL Number: MFCD12718886
• PubChem SID: 164321061
• PubChem CID: 43804433

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

• Hydrophobicity(logP): 0.222

Product Information

• Purity: 95%