1-(2-Hydroxy-3-(4-phenyl-1-piperazinyl)propyl)-2-pyrrolidinone , CAS No.148274-76-4

CAS: 148274-76-4 Cat. No.: H1311799 PubChem CID: 3035813

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

ANTAGONIST

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)N(C1)CC(CN2CCN(CC2)C3=CC=CC=C3)O
• IUPAC Name: 1-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]pyrrolidin-2-one
• InChIKey: AFBKGQPVUQUMRC-UHFFFAOYSA-N
• INCHI: 1S/C17H25N3O2/c21-16(14-20-8-4-7-17(20)22)13-18-9-11-19(12-10-18)15-5-2-1-3-6-15/h1-3,5-6,16,21H,4,7-14H2
• Isómeros SMILES: C1CC(=O)N(C1)CC(CN2CCN(CC2)C3=CC=CC=C3)O
• CAS alternativo: 148274-76-4
• PubChem CID: 3035813
• Términos de entrada MeSH: N-(2-hydroxy-3-(N-phenylpiperazinepropyl))-2-pyrrolidinone;N-(2-OH-3-PPP)-2-pyrrolidinone;N-(beta-hydroxy-gamma-(N-phenylpiperazinepropyl))-2-pyrrolidinone

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aniline and substituted anilines Dialkylarylamines N-alkylpiperazines N-alkylpyrrolidines Pyrrolidine-2-ones Tertiary carboxylic acid amides 1,2-aminoalcohols Secondary alcohols Lactams Trialkylamines Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Lactam - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Alcohol - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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

Propiedades químicas y físicas

• Peso molecular: 303.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 303.195 Da
• Monoisotopic Mass: 303.195 Da
• Topological Polar Surface Area: 47.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 363.000
• 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