| Canonical Smiles | COC1=C(C=C2CC(C(=O)C2=C1)CC3CCN(CC3)CC4=CC=CC=C4)O |
|---|---|
| IUPAC Name | 2-[(1-benzylpiperidin-4-yl)methyl]-5-hydroxy-6-methoxy-2,3-dihydroinden-1-one |
| InChIKey | DSMISVLYMKJMLP-UHFFFAOYSA-N |
| INCHI | 1S/C23H27NO3/c1-27-22-14-20-18(13-21(22)25)12-19(23(20)26)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3 |
| Isomeric SMILES | COC1=C(C=C2CC(C(=O)C2=C1)CC3CCN(CC3)CC4=CC=CC=C4)O |
| PubChem CID | 11503234 |
| Molecular Weight | 365.47 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Piperidines |
| Subclass | Benzylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-benzylpiperidines |
| Alternative Parents | Indanones Phenylmethylamines Benzylamines Aryl alkyl ketones Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-benzylpiperidine - Indanone - Indane - Anisole - Benzylamine - Phenylmethylamine - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Ketone - Ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic 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 |
| Melt Point(°C) | 170-172° C |
|---|---|
| Molecular Weight | 365.500 g/mol |
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 365.199 Da |
| Monoisotopic Mass | 365.199 Da |
| Topological Polar Surface Area | 49.800 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 496.000 |
| 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 |
