LY 81067 , CAS No.87186-60-5

CAS: 87186-60-5 Cat. No.: L1222691 分子式: C₂₂H₂₄N₄O 分子量: 360.5

Storage

Room temperature

Shipped In

Normal

仕様

保管条件

Room temperature

入荷

Normal

名前と識別子

カノニカル・スマイル

CC1=CC=C(C=C1)C2=C(N=NC(=N2)N3CCC(CC3)O)C4=CC=C(C=C4)C

IUPAC Name

1-[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]piperidin-4-ol

InChIKey

DIASUTCRTFLJTA-UHFFFAOYSA-N

INCHI

1S/C22H24N4O/c1-15-3-7-17(8-4-15)20-21(18-9-5-16(2)6-10-18)24-25-22(23-20)26-13-11-19(27)12-14-26/h3-10,19,27H,11-14H2,1-2H3

分子量

360.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 分類 Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Toluenes Aminotriazines Piperidines 1,2,4-triazines Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - Toluene - Aminotriazine - 1,2,4-triazine - Benzenoid - Triazine - Piperidine - Monocyclic benzene moiety - Heteroaromatic compound - Secondary alcohol - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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: 360.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 360.195 Da
• Monoisotopic Mass: 360.195 Da
• Topological Polar Surface Area: 62.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 451.000
• 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