| CAS Number | 926202-97-3 |
| Catalog Number | AG019ZWJ |
| Chemical Name | 1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid |
| IUPAC Name | 1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid |
| InChI | InChI=1S/C16H21NO6/c1-21-12-7-11(8-13(22-2)14(12)23-3)15(18)17-6-4-5-10(9-17)16(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,19,20) |
| InChI Key | AUQCYIGGVULYII-UHFFFAOYSA-N |
| MDL Number | MFCD09047783 |
| Molecular Formula | C16H21NO6 |
| Molecular Weight | 323.341 |
| SMILES | COC1=C(OC)C(OC)=CC(C(N2CC(C(O)=O)CCC2)=O)=C1 |
| Synonyms | 1-(3,4,5-TRIMETHOXYBENZOYL)PIPERIDINE-3-CARBOXYLIC ACID,
926202-97-3,
CTK6J6325,
AKOS002434683,
1-[(3,4,5-trimethoxyphenyl)carbonyl]piperidine-3-carboxylic acid,
|
| Complexity | 415 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 323.137g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 323.345g/mol |
| Monoisotopic Mass | 323.137g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 85.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
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Certificate of Analysis
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