1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-one

• ChemBase ID: 306506
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: N1(c2cc3c(cc2)CCC3)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C14H17NO/c16-14-6-8-15(9-7-14)13-5-4-11-2-1-3-12(11)10-13/h4-5,10H,1-3,6-9H2
• InChIKey: TXXRZOKECZXFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-one
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-one
• Synonyms: 1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-one

Database IDs

• CAS Number: 938458-76-5
• MDL Number: MFCD09055171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0060244
• LogD (pH = 7.4): 3.0710433
• Log P: 3.0719385
• Molar Refractivity: 65.8432 cm^3
• Polarizability: 24.661175 Å^3
• Polar Surface Area: 20.31 Å^2