1-(4-{2-Hydroxy-3-[4-(1-piperidinylsulfonyl)-1-piperazinyl]propoxy}phenyl)-1-propanone , CAS No.825607-89-4

CAS: 825607-89-4 Cat. No.: H974069 Peso molecular: 439.600

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)S(=O)(=O)N3CCCCC3)O
• IUPAC Name: 1-[4-[2-hydroxy-3-(4-piperidin-1-ylsulfonylpiperazin-1-yl)propoxy]phenyl]propan-1-one
• InChIKey: YFKOYNBRWMRWKM-UHFFFAOYSA-N
• INCHI: 1S/C21H33N3O5S/c1-2-21(26)18-6-8-20(9-7-18)29-17-19(25)16-22-12-14-24(15-13-22)30(27,28)23-10-4-3-5-11-23/h6-9,19,25H,2-5,10-17H2,1H3
• Peso molecular: 439.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Piperazinesulfonamides Phenylpropanes Aryl alkyl ketones Benzoyl derivatives Phenol ethers Phenoxy compounds N-alkylpiperazines Alkyl aryl ethers Sulfuric acid diamides Piperidines 1,2-aminoalcohols Trialkylamines Secondary alcohols Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Piperazine-1-sulfonamide - Phenylpropane - Benzoyl - Phenol ether - Phenoxy compound - Aryl alkyl ketone - N-alkylpiperazine - Alkyl aryl ether - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Sulfuric acid diamide - Piperazine - Piperidine - Organic sulfuric acid or derivatives - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Ether - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxide - Organonitrogen compound - Alcohol - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 439.600 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 439.214 Da
• Monoisotopic Mass: 439.214 Da
• Topological Polar Surface Area: 98.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 632.000
• 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