Hexahydropyridine, 1-methyl-4-[4,5-dihydroxyphenyl]-
PubChem CID: 610035
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| Compound Synonyms | CHEMBL321432, 94427-47-1, 1,2-benzenediol,4-(1-methyl-4-piperidinyl)-, SCHEMBL8381137, JKYGPAJMFOJYKA-UHFFFAOYSA-N, BDBM50025880, 4-(1-Methyl-4-piperidinyl)-1,2-benzenediol #, 4-(1-Methyl-piperidin-4-yl)-benzene-1,2-diol, Hexahydropyridine, 1-methyl-4-[4,5-dihydroxyphenyl]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCCC2)CC1 |
| Deep Smiles | CNCCCCC6))cccccc6)O))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Piperidines |
| Scaffold Graph Node Level | C1CCC(C2CCNCC2)CC1 |
| Classyfire Subclass | Phenylpiperidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1-methylpiperidin-4-yl)benzene-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H17NO2 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCNCC2)cc1 |
| Inchi Key | JKYGPAJMFOJYKA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-methyl-4[4,5-dihydroxyphenyl]-hexahydropyridine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO |
| Compound Name | Hexahydropyridine, 1-methyl-4-[4,5-dihydroxyphenyl]- |
| Exact Mass | 207.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 207.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 207.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H17NO2/c1-13-6-4-9(5-7-13)10-2-3-11(14)12(15)8-10/h2-3,8-9,14-15H,4-7H2,1H3 |
| Smiles | CN1CCC(CC1)C2=CC(=C(C=C2)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Solena Amplexicaulis (Plant) Rel Props:Reference:ISBN:9770972795006