N-(5-methylpyridin-2-yl)piperidine-3-carboxamide - ≥95% , CAS No.883106-75-0

CAS: 883106-75-0 Cat. No.: N1022316 PubChem CID: 43185842

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: CC1=CN=C(C=C1)NC(=O)C2CCCNC2
• IUPAC Name: N-(5-methylpyridin-2-yl)piperidine-3-carboxamide
• InChIKey: KWGBTPRTFMXLOD-UHFFFAOYSA-N
• INCHI: 1S/C12H17N3O/c1-9-4-5-11(14-7-9)15-12(16)10-3-2-6-13-8-10/h4-5,7,10,13H,2-3,6,8H2,1H3,(H,14,15,16)
• Isómeros SMILES: CC1=CN=C(C=C1)NC(=O)C2CCCNC2
• CAS alternativo: 883106-75-0
• PubChem CID: 43185842

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Piperidinecarboxamides N-arylamides Methylpyridines Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-piperidinecarboxamide - Piperidinecarboxamide - N-arylamide - Methylpyridine - Piperidine - Pyridine - Imidolactam - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon 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

Propiedades químicas y físicas

• Peso molecular: 219.280 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 219.137 Da
• Monoisotopic Mass: 219.137 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 244.000
• 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: 1