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1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-methyl-2-(pyrrolidin-1-yl)propan-1-one

ChemBase ID: 321265
Molecular Formular: C19H34N2O3
Molecular Mass: 338.48486
Monoisotopic Mass: 338.25694296
SMILES and InChIs

SMILES:
N1(C(=O)C(N2CCCC2)(C)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
Canonical SMILES:
O=C(C(N1CCCC1)(C)C)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
InChI:
InChI=1S/C19H34N2O3/c1-15-14-20(17(22)18(2,3)21-9-4-5-10-21)11-8-19(15,23)16-6-12-24-13-7-16/h15-16,23H,4-14H2,1-3H3/t15-,19+/m1/s1
InChIKey:
CLKWLYUONYJSAY-BEFAXECRSA-N

Cite this record

CBID:321265 http://www.chembase.cn/molecule-321265.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-methyl-2-(pyrrolidin-1-yl)propan-1-one
IUPAC Traditional name
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-methyl-2-(pyrrolidin-1-yl)propan-1-one
Synonyms
(3R*,4R*)-3-methyl-1-[2-methyl-2-(1-pyrrolidinyl)propanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.2714  H Acceptors
H Donor LogD (pH = 5.5) -2.0586452 
LogD (pH = 7.4) -0.31718838  Log P 0.8588286 
Molar Refractivity 95.7603 cm3 Polarizability 37.58764 Å3
Polar Surface Area 53.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.53  LOG S -2.98 
Polar Surface Area 53.01 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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