CP-283097
Basic information
- CAS
138047-56-0- Standard SMILES
Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(Cc3ccccc3)CC1)[C@H]2O- InChIKey
JQQWDYJWDCIVKQ-QUCCMNQESA-N- Molecular formula
- C21H25NO4
- Average molar mass
- 355.4 g/mol
- Monoisotopic mass
- 355.17835828
Overview
structure in first source
Names & identifiers
- Preferred name
- CP-283097
- IUPAC
- (3R,4S)-3-(4-benzyl-4-hydroxypiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diol
- English name
- CP-283097
- Molecular formula
- C21H25NO4
- Molecular weight
- 355.43
Names & synonyms
CP-283097138047-56-0WHL1Z3GN15(3R,4S)-Rel-3,4-dihydro-3-(4-hydroxy-4-(phenylmethyl)-1-piperidinyl)-2H-1-benzopyran-4,7-diol2H-1-Benzopyran-4,7-diol, 3,4-dihydro-3-(4-hydroxy-4-(phenylmethyl)-1-piperidinyl)-, cis-2H-1-Benzopyran-4,7-diol, 3,4-dihydro-3-(4-hydroxy-4-(phenylmethyl)-1-piperidinyl)-, (3R,4S)-rel-CP 283097CP 283,097CP-283,097RefChem:128286DTXCID6027264DTXSID8047264
Show more names
2H-1-Benzopyran-4,7-diol, 3,4-dihydro-3-[4-hydroxy-4-(phenylmethyl)-1-piperidinyl]-, (3R,4S)-rel-
(3R,4S)-3-(4-benzyl-4-hydroxypiperidin-1-yl)-3,4-dihydro-2H-chromene-4,7-diolUNII-WHL1Z3GN15SCHEMBL499900CHEMBL273354orb1697704AKOS040751271T31046Q27292636
Database identifiers
- CAS
138047-56-0- PubChem CID
- 9841576
- ChEMBL
CHEMBL273354- UNII
- WHL1Z3GN15
- Nikkaji
- J949.290I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 459
Physicochemical properties
- Boiling point
- 582.9 · 582.9±50.0 °C(Predicted)
- Density
- 1.328 · 1.328±0.06 g/cm3(Predicted)
- pka
- 9.8 · 9.80±0.60(Predicted)
- FDA UNII
- 1 Z3GN15 · WHL1Z3GN15
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Related reactions
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Compound notes
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