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1-{2-[1-(3-fluoro-4-methylbenzenesulfonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

ChemBase ID: 323987
Molecular Formular: C18H25FN2O3S
Molecular Mass: 368.4661032
Monoisotopic Mass: 368.15699189
SMILES and InChIs

SMILES:
S(=O)(=O)(N1C(CCN2C(=O)CCC2)CCCC1)c1cc(c(cc1)C)F
Canonical SMILES:
O=C1CCCN1CCC1CCCCN1S(=O)(=O)c1ccc(c(c1)F)C
InChI:
InChI=1S/C18H25FN2O3S/c1-14-7-8-16(13-17(14)19)25(23,24)21-11-3-2-5-15(21)9-12-20-10-4-6-18(20)22/h7-8,13,15H,2-6,9-12H2,1H3
InChIKey:
LJEPBADUDSKDLS-UHFFFAOYSA-N

Cite this record

CBID:323987 http://www.chembase.cn/molecule-323987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[1-(3-fluoro-4-methylbenzenesulfonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
IUPAC Traditional name
1-{2-[1-(3-fluoro-4-methylbenzenesulfonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
Synonyms
1-(2-{1-[(3-fluoro-4-methylphenyl)sulfonyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11510160 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) 2.1253867  LogD (pH = 7.4) 2.1253867 
Log P 2.1253867  Molar Refractivity 95.1301 cm3
Polarizability 37.09591 Å3 Polar Surface Area 57.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.95  LOG S -4.41 
Polar Surface Area 57.69 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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