1'-Benzylspiro[chroman-2,4'-piperidin]-4-one , CAS No.77264-89-2

CAS: 77264-89-2 Cat. No.: B668699 Peso molecular: 307.4 PubChem CID: 2427316

Synonyms

77264-89-2 | 1'-benzylspiro[chroman-2,4'-piperidin]-4-one | 1'-benzyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one | 1'-benzylspiro[3H-chromene-2,4'-piperidine]-4-one | DTXSID60368618 | CDA26489 | BDBM50415160 | MFCD02182972 | AKOS027254998 | NCGC

Storage

Room temperature

Specifications

Sinónimos

77264-89-2 | 1'-benzylspiro[chroman-2, 4'-piperidin]-4-one | 1'-benzyl-3, 4-dihydrospiro[1-benzopyran-2, 4'-piperidine]-4-one | 1'-benzylspiro[3H-chromene-2, 4'-piperidine]-4-one | DTXSID60368618 | CDA26489 | BDBM50415160 | MFCD02182972 | AKOS027254998 | NCGC

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 3.3

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC12CC(=O)C3=CC=CC=C3O2)CC4=CC=CC=C4
• IUPAC Name: 1'-benzylspiro[3H-chromene-2,4'-piperidine]-4-one
• InChIKey: VYTXCPHULMDKCP-UHFFFAOYSA-N
• INCHI: 1S/C20H21NO2/c22-18-14-20(23-19-9-5-4-8-17(18)19)10-12-21(13-11-20)15-16-6-2-1-3-7-16/h1-9H,10-15H2
• Isómeros SMILES: C1CN(CCC12CC(=O)C3=CC=CC=C3O2)CC4=CC=CC=C4
• PubChem CID: 2427316
• Peso molecular: 307.4

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 Aralkylamines Alkyl aryl ethers Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Chromone - Chromane - Benzopyran - 1-benzopyran - Benzylamine - Aryl alkyl ketone - Aryl ketone - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Ketone - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Oxacycle - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - 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

Objetivos asociados (humanos)

SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (1 Activities)

Discover Target: SIGMAR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Objetivos asociados (no humanos)

Sigmar1 Sigma opioid receptor (160 Activities)

Discover Target: Sigmar1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 307.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 307.157 Da
• Monoisotopic Mass: 307.157 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 421.000
• 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