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ethyl 1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

ChemBase ID: 321350
Molecular Formular: C25H28FNO5
Molecular Mass: 441.4919232
Monoisotopic Mass: 441.19515122
SMILES and InChIs

SMILES:
C1(CN(C(=O)CCc2cc3c(OCO3)cc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
Canonical SMILES:
CCOC(=O)C1(CCCN(C1)C(=O)CCc1ccc2c(c1)OCO2)Cc1ccccc1F
InChI:
InChI=1S/C25H28FNO5/c1-2-30-24(29)25(15-19-6-3-4-7-20(19)26)12-5-13-27(16-25)23(28)11-9-18-8-10-21-22(14-18)32-17-31-21/h3-4,6-8,10,14H,2,5,9,11-13,15-17H2,1H3
InChIKey:
RCGBLABTQUAJBX-UHFFFAOYSA-N

Cite this record

CBID:321350 http://www.chembase.cn/molecule-321350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
IUPAC Traditional name
ethyl 1-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
Synonyms
ethyl 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-(2-fluorobenzyl)-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)
H Acceptors H Donor
LogD (pH = 5.5) 4.3280144  LogD (pH = 7.4) 4.328015 
Log P 4.328015  Molar Refractivity 116.5081 cm3
Polarizability 45.42139 Å3 Polar Surface Area 65.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.42  LOG S -4.19 
Polar Surface Area 65.07 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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