SQ-609 , CAS No.627052-25-9

CAS: 627052-25-9 Cat. No.: S669789 分子式: C₂₂H₃₈N₂O 分子量: 346.5 PubChem CID: 9841182

Storage

Room temperature

Specifications

保管条件

Room temperature

製品の性質

ALogP

3.8

名前と識別子

カノニカル・スマイル

OC1CCN(CC2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)CC1

IUPAC Name

1-[[1-(1-adamantylmethyl)piperidin-4-yl]methyl]piperidin-4-ol

InChIKey

YUBKDPOCUHUSLW-UHFFFAOYSA-N

INCHI

1S/C22H38N2O/c25-21-3-7-23(8-4-21)15-17-1-5-24(6-2-17)16-22-12-18-9-19(13-22)11-20(10-18)14-22/h17-21,25H,1-16H2

異性体SMILES

C1CN(CCC1CN2CCC(CC2)O)CC34CC5CC(C3)CC(C5)C4

PubChem CID

9841182

分子量

346.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Trialkylamines Secondary alcohols Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidine - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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

関連ターゲット（非人間）

Mycobacterium tuberculosis (203094 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 346.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 346.298 Da
• Monoisotopic Mass: 346.298 Da
• Topological Polar Surface Area: 26.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 421.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 627052-25-9, the molecular formula is C22H38N2O, and the molecular weight is 346.5 g/mol. InChIKey YUBKDPOCUHUSLW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.