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ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylate

ChemBase ID: 360172
Molecular Formular: C20H28FNO3
Molecular Mass: 349.4396232
Monoisotopic Mass: 349.20532198
SMILES and InChIs

SMILES:
C1(CN(C(=O)CC(C)C)CCC1)(C(=O)OCC)Cc1c(F)cccc1
Canonical SMILES:
CCOC(=O)C1(CCCN(C1)C(=O)CC(C)C)Cc1ccccc1F
InChI:
InChI=1S/C20H28FNO3/c1-4-25-19(24)20(13-16-8-5-6-9-17(16)21)10-7-11-22(14-20)18(23)12-15(2)3/h5-6,8-9,15H,4,7,10-14H2,1-3H3
InChIKey:
ZLNWSJWAUVTIOR-UHFFFAOYSA-N

Cite this record

CBID:360172 http://www.chembase.cn/molecule-360172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylate
IUPAC Traditional name
ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methylbutanoyl)piperidine-3-carboxylate
Synonyms
ethyl 3-(2-fluorobenzyl)-1-(3-methylbutanoyl)-3-piperidinecarboxylate

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)
H Acceptors H Donor
LogD (pH = 5.5) 3.857996  LogD (pH = 7.4) 3.8579965 
Log P 3.8579965  Molar Refractivity 95.1948 cm3
Polarizability 37.023445 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.22  LOG S -4.16 
Polar Surface Area 46.61 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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