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

• ChemBase ID: 1287
• Molecular Formular: C24H31NO
• Molecular Mass: 349.50904
• Monoisotopic Mass: 349.24056462
• SMILES: O=C(C(CC(N1CCCCC1)C)(c1ccccc1)c1ccccc1)CC
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N1CCCCC1)C
• InChI: InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3
• InChIKey: SVDHSZFEQYXRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diphenyl-6-(piperidin-1-yl)heptan-3-one
• IUPAC Traditional name: dipipanone
• Brand Name: Diconal
• Synonyms: Dipipanone

Database IDs

• CAS Number: 467-83-4
• PubChem SID: 46508855; 160964747
• PubChem CID: 13331
• Chemspider ID: 12766
• DrugBank ID: DB01491
• Unique Ingredient Identifier: X188638Y2V verifiedrevid = 460793100
• Wikipedia Title: Dipipanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.773632
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5340672
• LogD (pH = 7.4): 3.9659796
• Log P: 5.8575377
• Molar Refractivity: 109.4109 cm^3
• Polarizability: 42.967606 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.28
• LOG S: -5.66
• Solubility (Water): 7.57e-04 g/l

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral, Intravenous
• Legal Status: Class A(UK) Schedule I (UN); Schedule I (Canada); Schedule I (US)

DETAILS

DrugBank - DB01491

• Drug Groups: illicit; experimental
• External Links: Wikipedia