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ethyl 3-[(2-fluorophenyl)methyl]-1-(2-oxo-2H-chromene-3-carbonyl)piperidine-3-carboxylate

ChemBase ID: 323505
Molecular Formular: C25H24FNO5
Molecular Mass: 437.4601632
Monoisotopic Mass: 437.16385109
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(C(=O)OCC)(Cc3c(F)cccc3)CCC2)c(=O)oc2c(c1)cccc2
Canonical SMILES:
CCOC(=O)C1(CCCN(C1)C(=O)c1cc2ccccc2oc1=O)Cc1ccccc1F
InChI:
InChI=1S/C25H24FNO5/c1-2-31-24(30)25(15-18-9-3-5-10-20(18)26)12-7-13-27(16-25)22(28)19-14-17-8-4-6-11-21(17)32-23(19)29/h3-6,8-11,14H,2,7,12-13,15-16H2,1H3
InChIKey:
JQKUKNDBZYESRM-UHFFFAOYSA-N

Cite this record

CBID:323505 http://www.chembase.cn/molecule-323505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-[(2-fluorophenyl)methyl]-1-(2-oxo-2H-chromene-3-carbonyl)piperidine-3-carboxylate
IUPAC Traditional name
ethyl 3-[(2-fluorophenyl)methyl]-1-(2-oxochromene-3-carbonyl)piperidine-3-carboxylate
Synonyms
ethyl 3-(2-fluorobenzyl)-1-[(2-oxo-2H-chromen-3-yl)carbonyl]-3-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 4.019821  LogD (pH = 7.4) 4.019821 
Log P 4.019821  Molar Refractivity 116.3975 cm3
Polarizability 44.644684 Å3 Polar Surface Area 72.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.97  LOG S -4.18 
Polar Surface Area 76.82 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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