1'-Benzyl-7-methoxy-spiro[chromane-2，4'-piperidine]-4-one - ≥95% , CAS No.868361-89-1

CAS: 868361-89-1 Cat. No.: B726068 Peso molecular: 337.42 PubChem CID: 11515567

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC2=C(C=C1)C(=O)CC3(O2)CCN(CC3)CC4=CC=CC=C4
• IUPAC Name: 1'-benzyl-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
• InChIKey: IUVRAAHOJCKZJL-UHFFFAOYSA-N
• INCHI: 1S/C21H23NO3/c1-24-17-7-8-18-19(23)14-21(25-20(18)13-17)9-11-22(12-10-21)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
• Isómeros SMILES: COC1=CC2=C(C=C1)C(=O)CC3(O2)CCN(CC3)CC4=CC=CC=C4
• PubChem CID: 11515567
• Peso molecular: 337.42

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: Chromones Phenylmethylamines Benzylamines Aryl alkyl ketones Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Chromone - Chromane - Benzopyran - 1-benzopyran - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Aryl ketone - Aryl alkyl ketone - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Oxacycle - Ether - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic 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: 337.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 337.168 Da
• Monoisotopic Mass: 337.168 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 466.000
• 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