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1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

ChemBase ID: 460204
Molecular Formular: C21H29N3O3
Molecular Mass: 371.47326
Monoisotopic Mass: 371.2208918
SMILES and InChIs

SMILES:
c12n(c(CC(=O)N3C[C@H]([C@@](CC3)(C3CCOCC3)O)C)cn1)cccc2C
Canonical SMILES:
O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1cnc2n1cccc2C
InChI:
InChI=1S/C21H29N3O3/c1-15-4-3-8-24-18(13-22-20(15)24)12-19(25)23-9-7-21(26,16(2)14-23)17-5-10-27-11-6-17/h3-4,8,13,16-17,26H,5-7,9-12,14H2,1-2H3/t16-,21+/m1/s1
InChIKey:
GOAFNVWROJROLT-IERDGZPVSA-N

Cite this record

CBID:460204 http://www.chembase.cn/molecule-460204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
IUPAC Traditional name
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
Synonyms
(3R*,4R*)-3-methyl-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 32300199 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 14.271402  H Acceptors
H Donor LogD (pH = 5.5) -0.18020475 
LogD (pH = 7.4) 0.562772  Log P 0.61406845 
Molar Refractivity 105.1021 cm3 Polarizability 40.0591 Å3
Polar Surface Area 67.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.45  LOG S -3.15 
Polar Surface Area 67.07 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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