1'-(Phenylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine] , CAS No.137730-52-0

CAS: 137730-52-0 Cat. No.: P668872 Molecular Weight: 277.4 PubChem CID: 4687238

Synonyms

1'-(phenylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine] | L-693403 | NCGC00024583-01 | Tocris-0426 | 1'-benzylspiro[1,2-dihydroindene-3,4'-piperidine] | CHEBI:93462 | GSXJSGMDWKPVBY-UHFFFAOYSA-N | BDBM50421946 | 1'-benzylspiro[indane-1,4'-piperidine] |

Storage

Room temperature

Specifications

Synonyms

1'-(phenylmethyl)spiro[1, 2-dihydroindene-3, 4'-piperidine] | L-693403 | NCGC00024583-01 | Tocris-0426 | 1'-benzylspiro[1, 2-dihydroindene-3, 4'-piperidine] | CHEBI:93462 | GSXJSGMDWKPVBY-UHFFFAOYSA-N | BDBM50421946 | 1'-benzylspiro[indane-1, 4'-piperidine] |

Storage

Room temperature

Product Properties

• ALogP: 4.6

Names and Identifiers

• Canonical Smiles: C1CC2(CCN(CC2)CC3=CC=CC=C3)C4=CC=CC=C41
• IUPAC Name: 1'-benzylspiro[1,2-dihydroindene-3,4'-piperidine]
• InChIKey: GSXJSGMDWKPVBY-UHFFFAOYSA-N
• INCHI: 1S/C20H23N/c1-2-6-17(7-3-1)16-21-14-12-20(13-15-21)11-10-18-8-4-5-9-19(18)20/h1-9H,10-16H2
• Isomeric SMILES: C1CC2(CCN(CC2)CC3=CC=CC=C3)C4=CC=CC=C41
• PubChem CID: 4687238
• Molecular Weight: 277.4

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: Indanes Phenylmethylamines Benzylamines Aralkylamines Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Indane - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - 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)

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

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

Chemical and Physical Properties

• Molecular Weight: 277.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 277.183 Da
• Monoisotopic Mass: 277.183 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 336.000
• 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