2-[(1-benzylpiperidin-4-yl)methyl]-5-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-one hydrochloride

• ChemBase ID: 815464
• Molecular Formular: C23H28ClNO3
• Molecular Mass: 401.92632
• Monoisotopic Mass: 401.17577144
• SMILES: Cl.C1(C(=O)c2cc(c(cc2C1)O)OC)CC1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COc1cc2c(cc1O)CC(C2=O)CC1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C23H27NO3.ClH/c1-27-22-14-20-18(13-21(22)25)12-19(23(20)26)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17;/h2-6,13-14,16,19,25H,7-12,15H2,1H3;1H
• InChIKey: CNXUHUNDNBXLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzylpiperidin-4-yl)methyl]-5-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-one hydrochloride
• IUPAC Traditional name: 2-[(1-benzylpiperidin-4-yl)methyl]-5-hydroxy-6-methoxy-2,3-dihydroinden-1-one hydrochloride
• Synonyms: 2-((1-benzylpiperidin-4-yl)methyl)-5-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-one hydrochloride

Database IDs

• CAS Number: 120013-57-2

CALCULATED PROPERTIES

• Acid pKa: 8.055849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1258767
• LogD (pH = 7.4): 2.8020022
• Log P: 3.1840932
• Molar Refractivity: 107.6324 cm^3
• Polarizability: 41.582558 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%