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ethyl 4-{1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate

ChemBase ID: 321868
Molecular Formular: C21H30FN3O3
Molecular Mass: 391.4796032
Monoisotopic Mass: 391.22712006
SMILES and InChIs

SMILES:
N1(C(=O)CCc2ccc(F)cc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
Canonical SMILES:
CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CCc1ccc(cc1)F
InChI:
InChI=1S/C21H30FN3O3/c1-2-28-21(27)24-14-12-23(13-15-24)19-4-3-11-25(16-19)20(26)10-7-17-5-8-18(22)9-6-17/h5-6,8-9,19H,2-4,7,10-16H2,1H3
InChIKey:
RJWGAFJXBVAKQM-UHFFFAOYSA-N

Cite this record

CBID:321868 http://www.chembase.cn/molecule-321868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-{1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate
IUPAC Traditional name
ethyl 4-{1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl}piperazine-1-carboxylate
Synonyms
ethyl 4-{1-[3-(4-fluorophenyl)propanoyl]-3-piperidinyl}-1-piperazinecarboxylate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11207234 external link Add to cart
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) 1.1394498  LogD (pH = 7.4) 2.2923756 
Log P 2.3729963  Molar Refractivity 105.7224 cm3
Polarizability 40.817436 Å3 Polar Surface Area 53.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.02  LOG S -3.85 
Polar Surface Area 53.09 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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