Altapizone , CAS No.93277-96-4

CAS: 93277-96-4 Cat. No.: A1286078 분자식: C₂₄H₂₈N₄O₂ 분자량: 404.5

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

이름과 식별자

• 정식 스마일: C1CN(CCC1C2=CC=CC=C2)CCC(=O)NC3=CC=C(C=C3)C4=NNC(=O)CC4
• IUPAC Name: N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-3-(4-phenylpiperidin-1-yl)propanamide
• InChIKey: JQUDBRIUEIAJNQ-UHFFFAOYSA-N
• INCHI: 1S/C24H28N4O2/c29-23(14-17-28-15-12-19(13-16-28)18-4-2-1-3-5-18)25-21-8-6-20(7-9-21)22-10-11-24(30)27-26-22/h1-9,19H,10-17H2,(H,25,29)(H,27,30)
• 분자량: 404.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Beta amino acids and derivatives Anilides N-arylamides Pyridazinones Aralkylamines Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Beta amino acid or derivatives - Anilide - N-arylamide - Pyridazinone - Aralkylamine - Monocyclic benzene moiety - Pyridazine - Benzenoid - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to 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

화학 및 물리적 특성

• 분자량: 404.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 404.221 Da
• Monoisotopic Mass: 404.221 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 613.000
• 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