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N-(2-{1-[(4-chloro-2-fluorophenyl)methyl]piperidin-2-yl}ethyl)acetamide

ChemBase ID: 340167
Molecular Formular: C16H22ClFN2O
Molecular Mass: 312.8100832
Monoisotopic Mass: 312.14046923
SMILES and InChIs

SMILES:
N1(Cc2c(cc(cc2)Cl)F)C(CCNC(=O)C)CCCC1
Canonical SMILES:
CC(=O)NCCC1CCCCN1Cc1ccc(cc1F)Cl
InChI:
InChI=1S/C16H22ClFN2O/c1-12(21)19-8-7-15-4-2-3-9-20(15)11-13-5-6-14(17)10-16(13)18/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,19,21)
InChIKey:
BEGWGGLGZSTEKK-UHFFFAOYSA-N

Cite this record

CBID:340167 http://www.chembase.cn/molecule-340167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-{1-[(4-chloro-2-fluorophenyl)methyl]piperidin-2-yl}ethyl)acetamide
IUPAC Traditional name
N-(2-{1-[(4-chloro-2-fluorophenyl)methyl]piperidin-2-yl}ethyl)acetamide
Synonyms
N-{2-[1-(4-chloro-2-fluorobenzyl)-2-piperidinyl]ethyl}acetamide

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 14.784825  H Acceptors
H Donor LogD (pH = 5.5) 0.7073997 
LogD (pH = 7.4) 2.325025  Log P 2.6533449 
Molar Refractivity 83.6931 cm3 Polarizability 32.29068 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.95  LOG S -3.15 
Polar Surface Area 32.34 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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