| CAS Number | 190730-39-3 |
| Catalog Number | AG002ERJ(AGN-PC-0QJXSX) |
| Chemical Name | (S)-Ethyl 4-(4-((4-chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoate |
| IUPAC Name | ethyl 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate |
| InChI | InChI=1S/C23H29ClN2O3/c1-2-28-22(27)7-5-15-26-16-12-20(13-17-26)29-23(21-6-3-4-14-25-21)18-8-10-19(24)11-9-18/h3-4,6,8-11,14,20,23H,2,5,7,12-13,15-17H2,1H3/t23-/m0/s1 |
| InChI Key | PNUAKDVREOZEKA-QHCPKHFHSA-N |
| Molecular Formula | C23H29ClN2O3 |
| Molecular Weight | 416.9410 |
| SMILES | ClC1=CC=C([C@H](OC2CCN(CCCC(OCC)=O)CC2)C3=CC=CC=N3)C=C1 |
| Synonyms | SCHEMBL13233182,
PNUAKDVREOZEKA-QHCPKHFHSA-N,
ethyl (S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy ]-piperidino]butanoate,
ethyl (S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]-piperidino]butanoate,
ethyl (S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]-butanoate,
1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-, ethyl ester,
4-[4-[[(S)-4-Chloro-alpha-(2-pyridyl)benzyl]oxy]piperidino]butyric acid ethyl ester,
190730-39-3,
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| Complexity | 477 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 416.187g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 416.946g/mol |
| Monoisotopic Mass | 416.187g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 51.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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Certificate of Analysis
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