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1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

ChemBase ID: 341604
Molecular Formular: C19H28N2O4
Molecular Mass: 348.43662
Monoisotopic Mass: 348.20490739
SMILES and InChIs

SMILES:
N1(C(=O)CN2C[C@H]([C@@](CC2)(CCOC)O)C)c2c(OCC1)cccc2
Canonical SMILES:
COCC[C@]1(O)CCN(C[C@H]1C)CC(=O)N1CCOc2c1cccc2
InChI:
InChI=1S/C19H28N2O4/c1-15-13-20(9-7-19(15,23)8-11-24-2)14-18(22)21-10-12-25-17-6-4-3-5-16(17)21/h3-6,15,23H,7-14H2,1-2H3/t15-,19-/m1/s1
InChIKey:
IHHLMICGCXPEGR-DNVCBOLYSA-N

Cite this record

CBID:341604 http://www.chembase.cn/molecule-341604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
IUPAC Traditional name
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
Synonyms
(3R*,4R*)-1-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14043083 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.405253  H Acceptors
H Donor LogD (pH = 5.5) -1.273455 
LogD (pH = 7.4) 0.18095969  Log P 0.37146062 
Molar Refractivity 95.8993 cm3 Polarizability 37.53245 Å3
Polar Surface Area 62.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.59  LOG S -3.1 
Polar Surface Area 62.24 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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