(4-Aminopiperidin-1-yl)(4-methoxyphenyl)methanone hydrochloride , CAS No.1158473-92-7

CAS: 1158473-92-7 Cat. No.: A1301674 Peso molecular: 270.76 PubChem CID: 17221650

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)C(=O)N2CCC(CC2)N.Cl
• IUPAC Name: (4-aminopiperidin-1-yl)-(4-methoxyphenyl)methanone;hydrochloride
• InChIKey: QQHMHZNBSHZACM-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O2.ClH/c1-17-12-4-2-10(3-5-12)13(16)15-8-6-11(14)7-9-15;/h2-5,11H,6-9,14H2,1H3;1H
• Isómeros SMILES: COC1=CC=C(C=C1)C(=O)N2CCC(CC2)N.Cl
• PubChem CID: 17221650
• Peso molecular: 270.76

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Benzamides Phenoxy compounds Methoxybenzenes Anisoles Aminopiperidines Alkyl aryl ethers Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Methoxybenzene - Phenoxy compound - Anisole - Phenol ether - 4-aminopiperidine - Alkyl aryl ether - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Primary aliphatic amine - Organic oxygen compound - Amine - Hydrochloride - Hydrocarbon derivative - Organooxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 270.750 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 270.114 Da
• Monoisotopic Mass: 270.114 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 254.000
• 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: 2

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