(4-Phenylpiperazin-1-yl)(piperidin-4-yl)methanone dihydrochloride - ≥95% , CAS No.1184996-07-3

CAS: 1184996-07-3 Cat. No.: M732286 Molecular Weight: 346.3 PubChem CID: 45036893

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNCCC1C(=O)N2CCN(CC2)C3=CC=CC=C3.Cl.Cl
• IUPAC Name: (4-phenylpiperazin-1-yl)-piperidin-4-ylmethanone;dihydrochloride
• InChIKey: OMODCJOKCHOAHA-UHFFFAOYSA-N
• INCHI: 1S/C16H23N3O.2ClH/c20-16(14-6-8-17-9-7-14)19-12-10-18(11-13-19)15-4-2-1-3-5-15;;/h1-5,14,17H,6-13H2;2*1H
• Isomeric SMILES: C1CNCCC1C(=O)N2CCN(CC2)C3=CC=CC=C3.Cl.Cl
• PubChem CID: 45036893
• Molecular Weight: 346.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Piperidinecarboxamides Dialkylarylamines Aniline and substituted anilines Tertiary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Piperidinecarboxamide - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Piperidine - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Carbonyl group - Hydrocarbon derivative - Hydrochloride - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 346.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 345.137 Da
• Monoisotopic Mass: 345.137 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 314.000
• 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: 3

XLogP3