1-(3,4-Dimethoxybenzyl)piperidine-4-carboxylic acid , CAS No.856437-79-1

CAS: 856437-79-1 Cat. No.: D980910 Molecular Weight: 279.330

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CN2CCC(CC2)C(=O)O)OC
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
• InChIKey: YOHPYUYEGMZQBE-UHFFFAOYSA-N
• INCHI: 1S/C15H21NO4/c1-19-13-4-3-11(9-14(13)20-2)10-16-7-5-12(6-8-16)15(17)18/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,18)
• Molecular Weight: 279.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Dimethoxybenzenes Piperidinecarboxylic acids Phenylmethylamines Phenoxy compounds Anisoles Benzylamines Alkyl aryl ethers Aralkylamines Trialkylamines Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Dimethoxybenzene - O-dimethoxybenzene - Piperidinecarboxylic acid - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Phenoxy compound - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Amino acid - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Amine - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 279.330 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 279.147 Da
• Monoisotopic Mass: 279.147 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 315.000
• 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