Declenperone , CAS No.63388-37-4

CAS: 63388-37-4 Cat. No.: D1040778 分子式: C₂₂H₂₄FN₃O₂ 分子量: 381.44 PubChem CID: 71744

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCN3C4=CC=CC=C4NC3=O
• IUPAC Name: 3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
• InChIKey: VNLMLHDKNUIWNM-UHFFFAOYSA-N
• INCHI: 1S/C22H24FN3O2/c23-18-8-6-16(7-9-18)21(27)17-10-14-25(15-11-17)12-3-13-26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-9,17H,3,10-15H2,(H,24,28)
• 異性体SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCN3C4=CC=CC=C4NC3=O
• PubChem CID: 71744
• 分子量: 381.44

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzimidazoles Aryl alkyl ketones Benzoyl derivatives Fluorobenzenes Piperidines Aryl fluorides N-substituted imidazoles Gamma-amino ketones Heteroaromatic compounds Ureas Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Benzimidazole - Aryl alkyl ketone - Benzoyl - Halobenzene - Fluorobenzene - N-substituted imidazole - Aryl fluoride - Gamma-aminoketone - Aryl halide - Piperidine - Benzenoid - Monocyclic benzene moiety - Imidazole - Azole - Heteroaromatic compound - Tertiary aliphatic amine - Urea - Tertiary amine - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 381.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 381.185 Da
• Monoisotopic Mass: 381.185 Da
• Topological Polar Surface Area: 52.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 556.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

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

The CAS Number is 63388-37-4, the molecular formula is C22H24FN3O2, and the molecular weight is 381.44 g/mol. InChIKey VNLMLHDKNUIWNM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.