Piperidin-1-yl(2-(piperidin-3-ylmethoxy)phenyl)methanone hydrochloride , CAS No.1185311-56-1

CAS: 1185311-56-1 Cat. No.: P1005594 Molecular Weight: 338.88 PubChem CID: 45786570

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C(=O)C2=CC=CC=C2OCC3CCCNC3.Cl
• IUPAC Name: piperidin-1-yl-[2-(piperidin-3-ylmethoxy)phenyl]methanone;hydrochloride
• InChIKey: SIEKXIVOEJPUNG-UHFFFAOYSA-N
• INCHI: 1S/C18H26N2O2.ClH/c21-18(20-11-4-1-5-12-20)16-8-2-3-9-17(16)22-14-15-7-6-10-19-13-15;/h2-3,8-9,15,19H,1,4-7,10-14H2;1H
• Isomeric SMILES: C1CCN(CC1)C(=O)C2=CC=CC=C2OCC3CCCNC3.Cl
• PubChem CID: 45786570
• Molecular Weight: 338.88

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Benzamides Phenoxy compounds Phenol ethers Alkyl aryl ethers Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Phenoxy compound - Phenol ether - Alkyl aryl ether - Piperidine - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Secondary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Amine - Organic oxygen compound - Organic oxide - Organonitrogen compound - Hydrochloride - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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: 338.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 338.176 Da
• Monoisotopic Mass: 338.176 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 355.000
• 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: 2

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