4-(3,5-dimethylpiperidine-1-carbonyl)-9H-fluoren-9-one , CAS No.325986-22-9

CAS: 325986-22-9 Cat. No.: D946258 Molecular Weight: 319.400 EC Number: 114-876-8

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CC(CN(C1)C(=O)C2=CC=CC3=C2C4=CC=CC=C4C3=O)C
• IUPAC Name: 4-(3,5-dimethylpiperidine-1-carbonyl)fluoren-9-one
• InChIKey: XCBFQMOXSCFTNJ-UHFFFAOYSA-N
• INCHI: 1S/C21H21NO2/c1-13-10-14(2)12-22(11-13)21(24)18-9-5-8-17-19(18)15-6-3-4-7-16(15)20(17)23/h3-9,13-14H,10-12H2,1-2H3
• Molecular Weight: 319.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzoylpiperidines
• Alternative Parents: Fluorenes Aryl ketones Tertiary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - Fluorene - Aryl ketone - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 319.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 319.157 Da
• Monoisotopic Mass: 319.157 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 506.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1