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121840-95-7 molecular structure
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3-ethyl-3-(pyridin-4-yl)piperidine-2,6-dione

ChemBase ID: 129300
Molecular Formular: C12H14N2O2
Molecular Mass: 218.25176
Monoisotopic Mass: 218.1055277
SMILES and InChIs

SMILES:
O=C1NC(=O)CCC1(c1ccncc1)CC
Canonical SMILES:
CCC1(CCC(=O)NC1=O)c1ccncc1
InChI:
InChI=1S/C12H14N2O2/c1-2-12(9-4-7-13-8-5-9)6-3-10(15)14-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,14,15,16)
InChIKey:
QXKJWHWUDVQATH-UHFFFAOYSA-N

Cite this record

CBID:129300 http://www.chembase.cn/molecule-129300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-3-(pyridin-4-yl)piperidine-2,6-dione
IUPAC Traditional name
rogletimide
Synonyms
Rogletimide
CAS Number
121840-95-7
PubChem SID
162223594
PubChem CID
56487
Chemspider ID
50963
Unique Ingredient Identifier
14P4QR28QF
Wikipedia Title
Rogletimide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.691978  H Acceptors
H Donor LogD (pH = 5.5) 0.80050814 
LogD (pH = 7.4) 0.9091445  Log P 0.9107979 
Molar Refractivity 58.497 cm3 Polarizability 22.879267 Å3
Polar Surface Area 59.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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