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ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidine-3-carboxylate

ChemBase ID: 320190
Molecular Formular: C23H27F2NO5
Molecular Mass: 435.4609864
Monoisotopic Mass: 435.18572941
SMILES and InChIs

SMILES:
C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
Canonical SMILES:
CCOC(=O)C1(CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C)Cc1ccc(cc1F)F
InChI:
InChI=1S/C23H27F2NO5/c1-4-30-21(29)23(12-15-6-7-16(24)10-18(15)25)8-5-9-26(14-23)20(28)19-11-17(27)13-22(2,3)31-19/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
InChIKey:
MKLVIBNMLUOEPW-UHFFFAOYSA-N

Cite this record

CBID:320190 http://www.chembase.cn/molecule-320190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidine-3-carboxylate
IUPAC Traditional name
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidine-3-carboxylate
Synonyms
ethyl 3-(2,4-difluorobenzyl)-1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 18.369102  H Acceptors
H Donor LogD (pH = 5.5) 3.3102934 
LogD (pH = 7.4) 3.3102949  Log P 3.3102949 
Molar Refractivity 111.065 cm3 Polarizability 42.133266 Å3
Polar Surface Area 72.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.53  LOG S -3.93 
Polar Surface Area 72.91 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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