4-(Benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidine , CAS No.191217-42-2

CAS: 191217-42-2 Cat. No.: B668354 Molecular Weight: 429.6 EC Number: 683-420-2

Synonyms

UK 78282 | UK-78282 | UK-78282 monohydrochloride | CHEBI:35042 | C13848 | 4-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidine | AC1LCVJE | 4-[(Diphenylmethoxy)methyl]-1-[3-(4-methoxyphenyl)propyl]-piperidine monohydrochloride | BDBM50098785 |

Storage

Room temperature

Specifications

Synonyms

UK 78282 | UK-78282 | UK-78282 monohydrochloride | CHEBI:35042 | C13848 | 4-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidine | AC1LCVJE | 4-[(Diphenylmethoxy)methyl]-1-[3-(4-methoxyphenyl)propyl]-piperidine monohydrochloride | BDBM50098785 |

Storage

Room temperature

Product Properties

• ALogP: 6.3

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CCCN2CCC(CC2)COC(C3=CC=CC=C3)C4=CC=CC=C4
• IUPAC Name: 4-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidine
• InChIKey: WRTXEGOLODUQIE-UHFFFAOYSA-N
• INCHI: 1S/C29H35NO2/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-17,25,29H,8-9,18-23H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)CCCN2CCC(CC2)COC(C3=CC=CC=C3)C4=CC=CC=C4
• Molecular Weight: 429.6
• Reaxy-Rn: 7725446
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7725446&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpropylamines Benzylethers Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers Piperidines Trialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylpropylamine - Benzylether - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Piperidine - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: diarylmethane

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

Associated Targets(Human)

KCNA3 Tclin Potassium voltage-gated channel subfamily A member 3 (2 Activities)

Discover Target: KCNA3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNA3 Tclin Voltage-gated potassium channel subunit Kv1.3 (1067 Activities)

Discover Target: KCNA3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 429.600 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 429.267 Da
• Monoisotopic Mass: 429.267 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 465.000
• 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