6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one

• ChemBase ID: 127905
• Molecular Formular: C21H27NO
• Molecular Mass: 309.44518
• Monoisotopic Mass: 309.20926449
• SMILES: O=C(C(c1ccccc1)(c1ccccc1)C(CN(C)C)C)CC
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)C(CN(C)C)C
• InChI: InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
• InChIKey: IFKPLJWIEQBPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one
• IUPAC Traditional name: isomethadone
• Synonyms: WIN-1783, BW 47-442; Isomethadone

Database IDs

• CAS Number: 466-40-0
• PubChem SID: 162222222
• PubChem CID: 10072
• Chemspider ID: 9675
• Wikipedia Title: Isomethadone

CALCULATED PROPERTIES

• Acid pKa: 18.75176
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7140745
• LogD (pH = 7.4): 3.2656503
• Log P: 4.9555693
• Molar Refractivity: 97.3217 cm^3
• Polarizability: 38.169483 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: ; Schedule I (UN); Schedule I (US)