5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 67085
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C1(=O)C(Cc2cc(c(cc12)OC)OC)CC1CCNCC1
• Canonical SMILES: COc1cc2c(cc1OC)CC(C2=O)CC1CCNCC1
• InChI: InChI=1S/C17H23NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h9-11,13,18H,3-8H2,1-2H3
• InChIKey: PGBZORAISITZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one
• Synonyms: 5,6-Dimethoxy-2-(piperidin-4-yl)methylindan-1-one

Database IDs

• CAS Number: 120014-30-4
• PubChem SID: 162032821
• PubChem CID: 10446897

CALCULATED PROPERTIES

• Acid pKa: 17.022167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1285146
• LogD (pH = 7.4): -0.6065441
• Log P: 2.100412
• Molar Refractivity: 82.2074 cm^3
• Polarizability: 32.05508 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%