1'-Benzyl-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one , CAS No.37663-42-6

CAS: 37663-42-6 Cat. No.: B669084 Peso molecular: 293.4 PubChem CID: 10266406

Synonyms

1'-Benzyl-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one | 1'-BENZYL-3H-SPIRO[2-BENZOFURAN-1,4'-PIPERIDIN]-3-ONE | 1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one | DTXSID40437639 | RZXNEAPKBXXMQP-UHFFFAOYSA-N | BDBM50108658 | MFCD08909181 | AKOS02426044

Storage

Room temperature

Specifications

Sinónimos

1'-Benzyl-3H-spiro[isobenzofuran-1, 4'-piperidin]-3-one | 1'-BENZYL-3H-SPIRO[2-BENZOFURAN-1, 4'-PIPERIDIN]-3-ONE | 1'-benzylspiro[2-benzofuran-3, 4'-piperidine]-1-one | DTXSID40437639 | RZXNEAPKBXXMQP-UHFFFAOYSA-N | BDBM50108658 | MFCD08909181 | AKOS02426044

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 3

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC12C3=CC=CC=C3C(=O)O2)CC4=CC=CC=C4
• IUPAC Name: 1'-benzylspiro[2-benzofuran-3,4'-piperidine]-1-one
• InChIKey: RZXNEAPKBXXMQP-UHFFFAOYSA-N
• INCHI: 1S/C19H19NO2/c21-18-16-8-4-5-9-17(16)19(22-18)10-12-20(13-11-19)14-15-6-2-1-3-7-15/h1-9H,10-14H2
• Isómeros SMILES: C1CN(CCC12C3=CC=CC=C3C(=O)O2)CC4=CC=CC=C4
• PubChem CID: 10266406
• Peso molecular: 293.4

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: Phthalides Benzofuranones Isobenzofurans Phenylmethylamines Benzylamines Aralkylamines Trialkylamines Lactones Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Benzofuranone - Isobenzofuranone - Phthalide - Isocoumaran - Isobenzofuran - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - 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: 293.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 293.142 Da
• Monoisotopic Mass: 293.142 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 408.000
• 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