1-(Diphenylacetyl)piperidine-4-carboxylic acid - ≥95% , CAS No.147959-03-3

CAS: 147959-03-3 Cat. No.: D1012842 PubChem CID: 17599101

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC1C(=O)O)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: 1-(2,2-diphenylacetyl)piperidine-4-carboxylic acid
• InChIKey: PBINQPNNMCKXLT-UHFFFAOYSA-N
• INCHI: 1S/C20H21NO3/c22-19(21-13-11-17(12-14-21)20(23)24)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,24)
• Isómeros SMILES: C1CN(CCC1C(=O)O)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3
• PubChem CID: 17599101

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylacetamides Piperidinecarboxylic acids N-acylpiperidines Tertiary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylacetamide - N-acyl-piperidine - Piperidinecarboxylic acid - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 323.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 323.152 Da
• Monoisotopic Mass: 323.152 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 412.000
• 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