4,4-diphenyl-6-(piperidin-1-yl)hexan-3-one

• ChemBase ID: 128666
• Molecular Formular: C23H29NO
• Molecular Mass: 335.48246
• Monoisotopic Mass: 335.22491455
• SMILES: O=C(C(c1ccccc1)(c1ccccc1)CCN1CCCCC1)CC
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCCCC1
• InChI: InChI=1S/C23H29NO/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3
• InChIKey: WCDSHELZWCOTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diphenyl-6-(piperidin-1-yl)hexan-3-one
• IUPAC Traditional name: norpipanone
• Synonyms: Herchst 10495, NIH-7557; Norpipanone

Database IDs

• CAS Number: 561-48-8
• PubChem SID: 162222973
• PubChem CID: 22391
• Chemspider ID: 21015
• Wikipedia Title: Norpipanone

CALCULATED PROPERTIES

• Acid pKa: 18.786007
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.208062
• LogD (pH = 7.4): 3.7692406
• Log P: 5.440963
• Molar Refractivity: 104.9921 cm^3
• Polarizability: 41.120773 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Legal Status: Controlled substance