1-(4-bromophenyl)-3-[2-(piperidin-1-yl)-1H-inden-3-yl]prop-2-en-1-one

• ChemBase ID: 83629
• Molecular Formular: C23H22BrNO
• Molecular Mass: 408.33088
• Monoisotopic Mass: 407.08847633
• SMILES: N1(C2=C(c3ccccc3C2)/C=C/C(=O)c2ccc(cc2)Br)CCCCC1
• Canonical SMILES: Brc1ccc(cc1)C(=O)/C=C/C1=C(Cc2c1cccc2)N1CCCCC1
• InChI: InChI=1S/C23H22BrNO/c24-19-10-8-17(9-11-19)23(26)13-12-21-20-7-3-2-6-18(20)16-22(21)25-14-4-1-5-15-25/h2-3,6-13H,1,4-5,14-16H2
• InChIKey: NIKOPWGUCFOQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-[2-(piperidin-1-yl)-1H-inden-3-yl]prop-2-en-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-3-[2-(piperidin-1-yl)-3H-inden-1-yl]prop-2-en-1-one
• Synonyms: 1-(4-bromophenyl)-3-(2-piperidino-1H-inden-3-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00102927
• PubChem SID: 162070746
• PubChem CID: 5709274

CALCULATED PROPERTIES

• Acid pKa: 16.317314
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2323816
• LogD (pH = 7.4): 4.8971543
• Log P: 5.2928743
• Molar Refractivity: 113.6535 cm^3
• Polarizability: 42.14689 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false