6-(morpholin-4-yl)-4,4-diphenylheptan-3-one

• ChemBase ID: 130427
• Molecular Formular: C23H29NO2
• Molecular Mass: 351.48186
• Monoisotopic Mass: 351.21982917
• SMILES: O=C(C(c1ccccc1)(c1ccccc1)CC(N1CCOCC1)C)CC
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N1CCOCC1)C
• InChI: InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3
• InChIKey: LOXCOAXRHYDLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)-4,4-diphenylheptan-3-one
• IUPAC Traditional name: phenadoxone
• Synonyms: Phenadoxone

Database IDs

• CAS Number: 467-84-5
• PubChem SID: 162224706
• PubChem CID: 10089
• Chemspider ID: 9686
• Unique Ingredient Identifier: 375W3TA42N
• Wikipedia Title: Phenadoxone

CALCULATED PROPERTIES

• Acid pKa: 18.867655
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.138809
• LogD (pH = 7.4): 4.596342
• Log P: 4.788671
• Molar Refractivity: 106.3434 cm^3
• Polarizability: 41.77383 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75.5°C (167.9°F)

Pharmacology Properties

• Legal Status: Schedule I (US)