Ethyl 5-oxo-5-[2-(piperidinomethyl)phenyl]valerate , CAS No.898773-93-8

CAS: 898773-93-8 Cat. No.: E966796 Peso molecular: 317.429 PubChem CID: 24725229

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CCCC(=O)C1=CC=CC=C1CN2CCCCC2
• IUPAC Name: ethyl 5-oxo-5-[2-(piperidin-1-ylmethyl)phenyl]pentanoate
• InChIKey: INWOMDZJHTXXIT-UHFFFAOYSA-N
• INCHI: 1S/C19H27NO3/c1-2-23-19(22)12-8-11-18(21)17-10-5-4-9-16(17)15-20-13-6-3-7-14-20/h4-5,9-10H,2-3,6-8,11-15H2,1H3
• Isómeros SMILES: CCOC(=O)CCCC(=O)C1=CC=CC=C1CN2CCCCC2
• PubChem CID: 24725229
• Peso molecular: 317.429

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Alkyl-phenylketones Butyrophenones Phenylmethylamines Aryl alkyl ketones Benzylamines Benzoyl derivatives Aralkylamines Fatty acid esters Trialkylamines Amino acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Alkyl-phenylketone - Butyrophenone - Phenylketone - Phenylmethylamine - Benzoyl - Benzylamine - Aryl ketone - Aryl alkyl ketone - Fatty acid ester - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Ketone - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzylpiperidines. 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

Propiedades químicas y físicas

• Peso molecular: 317.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 317.199 Da
• Monoisotopic Mass: 317.199 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 377.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1