≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| ALogP | 4.9 |
|---|
| Canonical Smiles | CC1=CC(=CC=C1)CC2CC(CNC2=O)C3=CC(=C(C=C3)OC)OC4CCCC4 |
|---|---|
| IUPAC Name | (3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]piperidin-2-one |
| InChIKey | ABEJDMOBAFLQNJ-NHCUHLMSSA-N |
| INCHI | 1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1 |
| Isomeric SMILES | CC1=CC(=CC=C1)C[C@@H]2C[C@H](CNC2=O)C3=CC(=C(C=C3)OC)OC4CCCC4 |
| Alternate CAS | 617720-02-2 |
| PubChem CID | 9865375 |
| MeSH Entry Terms | HT-0712 |
| Molecular Weight | 393.5 |
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 | Organoheterocyclic compounds |
| Class | Piperidines |
| Subclass | Benzylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 3-benzylpiperidines |
| Alternative Parents | Phenylpiperidines Phenoxy compounds Methoxybenzenes Anisoles Toluenes Piperidinones Delta lactams Alkyl aryl ethers Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-benzylpiperidine - Phenylpiperidine - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Delta-lactam - Toluene - Alkyl aryl ether - Piperidinone - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 3-position of a piperidine. |
| External Descriptors | Not available |
| Molecular Weight | 393.500 g/mol |
|---|---|
| XLogP3 | 4.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 393.23 Da |
| Monoisotopic Mass | 393.23 Da |
| Topological Polar Surface Area | 47.600 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 532.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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 |
