| CAS Number | 1018473-89-6 |
| Catalog Number | AG0097EW |
| Chemical Name | (±)-MDL 105725 |
| IUPAC Name | 3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-2-methoxyphenol |
| InChI | InChI=1S/C21H26FNO3/c1-26-21-18(3-2-4-19(21)24)20(25)16-10-13-23(14-11-16)12-9-15-5-7-17(22)8-6-15/h2-8,16,20,24-25H,9-14H2,1H3 |
| InChI Key | DVDGOKMQDYFKFY-UHFFFAOYSA-N |
| MDL Number | MFCD10565917 |
| Molecular Formula | C21H26FNO3 |
| Molecular Weight | 359.4344 |
| SMILES | COC1=C(C=CC=C1O)C(C2CCN(CC2)CCC3=CC=C(C=C3)F)O |
| Synonyms | CHEMBL490847,
(+/-)-MDL 105725,
SCHEMBL5968578,
HMS3336B12,
HMS3355J09,
BDBM50267598,
(3-Hydroxy-2-methoxyphenyl)-(1-(2-p-fluorophenylethyl)-piperidine-4-yl)-methanol,
3-({1-[2-(4-Fluoro-phenyl)-ethyl]-piperidin-4-yl}-hydroxy-methyl)-2-methoxy-phenol,
1018473-89-6,
|
| Complexity | 408 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 359.19g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 359.441g/mol |
| Monoisotopic Mass | 359.19g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 52.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number