1'-Benzylspiro[isochroman-1,4'-piperidine] , CAS No.345294-39-5

CAS: 345294-39-5 Cat. No.: B669085 Molecular Weight: 293.4 PubChem CID: 10266413

Synonyms

1'-benzylspiro[isochroman-1,4'-piperidine] | 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine] | DTXSID50437640 | XEDYSHNIVSNKMV-UHFFFAOYSA-N | BDBM50108664 | AKOS016001600 | 1'-Benzyl-3,4-dihydrospiro[isochromene-1,4'-piperidine] | 1''-benzylspiro[3

Storage

Room temperature

Specifications

Synonyms

1'-benzylspiro[isochroman-1, 4'-piperidine] | 1'-benzylspiro[3, 4-dihydroisochromene-1, 4'-piperidine] | DTXSID50437640 | XEDYSHNIVSNKMV-UHFFFAOYSA-N | BDBM50108664 | AKOS016001600 | 1'-Benzyl-3, 4-dihydrospiro[isochromene-1, 4'-piperidine] | 1''-benzylspiro[3

Storage

Room temperature

Product Properties

• ALogP: 3.5

Names and Identifiers

• Canonical Smiles: C1COC2(CCN(CC2)CC3=CC=CC=C3)C4=CC=CC=C41
• IUPAC Name: 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]
• InChIKey: XEDYSHNIVSNKMV-UHFFFAOYSA-N
• INCHI: 1S/C20H23NO/c1-2-6-17(7-3-1)16-21-13-11-20(12-14-21)19-9-5-4-8-18(19)10-15-22-20/h1-9H,10-16H2
• Isomeric SMILES: C1COC2(CCN(CC2)CC3=CC=CC=C3)C4=CC=CC=C41
• PubChem CID: 10266413
• Molecular Weight: 293.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: 2-benzopyrans Phenylmethylamines Benzylamines Aralkylamines Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Benzopyran - Isochromane - 2-benzopyran - Benzylamine - Phenylmethylamine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Ether - Dialkyl ether - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

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)

Associated Targets(non-human)

Sigmar1 Sigma opioid receptor (160 Activities)

Discover Target: Sigmar1

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

SIGMAR1 Sigma-1 receptor (3326 Activities)

Discover Target: SIGMAR1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 293.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 293.178 Da
• Monoisotopic Mass: 293.178 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 355.000
• 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