4-Benzyl-1-(1-phenyltetrazol-5-yl)piperidine , CAS No.379249-80-6

CAS: 379249-80-6 Cat. No.: B965042 Molecular Weight: 319.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCC1CC2=CC=CC=C2)C3=NN=NN3C4=CC=CC=C4
• IUPAC Name: 4-benzyl-1-(1-phenyltetrazol-5-yl)piperidine
• InChIKey: DVTNYDUYSOLOMJ-UHFFFAOYSA-N
• INCHI: 1S/C19H21N5/c1-3-7-16(8-4-1)15-17-11-13-23(14-12-17)19-20-21-22-24(19)18-9-5-2-6-10-18/h1-10,17H,11-15H2
• Molecular Weight: 319.400

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: 4-benzylpiperidines
• Alternative Parents: Phenyltetrazoles and derivatives Dialkylarylamines Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-benzylpiperidine - Phenyltetrazole - Dialkylarylamine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Tetrazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
• 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

Chemical and Physical Properties

• Molecular Weight: 319.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 319.18 Da
• Monoisotopic Mass: 319.18 Da
• Topological Polar Surface Area: 46.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 370.000
• 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