Ofornine , CAS No.87784-12-1

CAS: 87784-12-1 Cat. No.: O1314770 Formule: C₁₇H₁₉N₃O Poids moléculaire: 281.35 Numéro CE: 289-346-3

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Specifications

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Noms et identifiants

Sourires canoniques

C1CCN(CC1)C(=O)C2=CC=CC=C2NC3=CC=NC=C3

IUPAC Name

piperidin-1-yl-[2-(pyridin-4-ylamino)phenyl]methanone

InChIKey

YMODINPJYNHPTM-UHFFFAOYSA-N

INCHI

1S/C17H19N3O/c21-17(20-12-4-1-5-13-20)15-6-2-3-7-16(15)19-14-8-10-18-11-9-14/h2-3,6-11H,1,4-5,12-13H2,(H,18,19)

Poids moléculaire

281.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Anthranilamides 2-aminobenzamides Aniline and substituted anilines Aminopyridines and derivatives Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - 2-aminobenzamide - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Aniline or substituted anilines - Aminopyridine - Pyridine - Piperidine - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Secondary amine - Azacycle - Carboxylic acid derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Amine - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 281.350 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 281.153 Da
• Monoisotopic Mass: 281.153 Da
• Topological Polar Surface Area: 45.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 335.000
• 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

Foire aux questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 87784-12-1, the molecular formula is C17H19N3O, and the molecular weight is 281.35 g/mol. InChIKey YMODINPJYNHPTM-UHFFFAOYSA-N.

What documentation is provided?

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