3-(4-Phenoxy-benzyl)-piperidine hydrochloride , CAS No.1171985-70-8

CAS: 1171985-70-8 Cat. No.: P947331 Peso molecular: 303.8 PubChem CID: 17039544

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC(CNC1)CC2=CC=C(C=C2)OC3=CC=CC=C3.Cl
• IUPAC Name: 3-[(4-phenoxyphenyl)methyl]piperidine;hydrochloride
• InChIKey: NRANRLYYNKOWGI-UHFFFAOYSA-N
• INCHI: 1S/C18H21NO.ClH/c1-2-6-17(7-3-1)20-18-10-8-15(9-11-18)13-16-5-4-12-19-14-16;/h1-3,6-11,16,19H,4-5,12-14H2;1H
• Isómeros SMILES: C1CC(CNC1)CC2=CC=C(C=C2)OC3=CC=CC=C3.Cl
• PubChem CID: 17039544
• Peso molecular: 303.8

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: 3-benzylpiperidines
• Alternative Parents: Diphenylethers Diarylethers Phenoxy compounds Phenol ethers Aralkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - 3-benzylpiperidine - Diaryl ether - Phenoxy compound - Phenol ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Hydrochloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 3-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

Propiedades químicas y físicas

• Peso molecular: 303.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 303.139 Da
• Monoisotopic Mass: 303.139 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 267.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3