Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™,≥99% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1CCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(C=C3)C4=CN(N=N4)C(=O)N5CCCCC5C6=CC=CC=C6 |
|---|---|
| IUPAC Name | [3-[4-[1-(2-phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone |
| InChIKey | SGQNTNACVSWXMA-UHFFFAOYSA-N |
| INCHI | 1S/C32H33N5O2/c38-31(35-19-6-2-7-20-35)28-13-9-12-27(22-28)24-15-17-25(18-16-24)29-23-37(34-33-29)32(39)36-21-8-5-14-30(36)26-10-3-1-4-11-26/h1,3-4,9-13,15-18,22-23,30H,2,5-8,14,19-21H2 |
| Isomeric SMILES | C1CCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(C=C3)C4=CN(N=N4)C(=O)N5CCCCC5C6=CC=CC=C6 |
| PubChem CID | 53364498 |
| Molecular Weight | 519.64 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 Phenylpiperidines Biphenyls and derivatives Phenyl-1,2,3-triazoles Piperidinecarboxamides Benzamides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-benzoylpiperidine - 1-benzoylpiperidine - Biphenyl - Phenylpiperidine - Phenyltriazole - Phenyl-1,2,3-triazole - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - 1-piperidinecarboxamide - Piperidinecarboxamide - Piperidine - Heteroaromatic compound - 1,2,3-triazole - Azole - Triazole - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen 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 |
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| Solubility | DMSO : ≥ 100 mg/mL (192.44 mM) |
|---|---|
| Molecular Weight | 519.600 g/mol |
| XLogP3 | 5.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 519.263 Da |
| Monoisotopic Mass | 519.263 Da |
| Topological Polar Surface Area | 71.300 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 817.000 |
| 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 | 1 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →