3,4-Piperidinediol,2-(hydroxymethyl)-,(2S,3S,4R)-(9CI)
PubChem CID: 11389465
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| Compound Synonyms | CHEMBL1818436, 475630-67-2, SCHEMBL24547700, 3,4-Piperidinediol,2-(hydroxymethyl)-,(2S,3S,4R)-(9CI), BDBM50350760 |
|---|---|
| Topological Polar Surface Area | 72.7 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 109.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q02401, P23739, Q2KHZ8, P04062, Q58D55, Q2KIM0, O88693, Q9HCG7 |
| Iupac Name | (2S,3S,4R)-2-(hydroxymethyl)piperidine-3,4-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT513 |
| Xlogp | -1.4 |
| Molecular Formula | C6H13NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZNNBIPIQWYLDM-JKUQZMGJSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.231 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.851 |
| Compound Name | 3,4-Piperidinediol,2-(hydroxymethyl)-,(2S,3S,4R)-(9CI) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 147.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 147.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 147.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.1766212000000001 |
| Inchi | InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5+,6-/m0/s1 |
| Smiles | C1CN[C@H]([C@@H]([C@@H]1O)O)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:npass_chem_all