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3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}sulfonyl)benzonitrile

ChemBase ID: 341019
Molecular Formular: C18H23N3O3S
Molecular Mass: 361.45852
Monoisotopic Mass: 361.14601261
SMILES and InChIs

SMILES:
S(=O)(=O)(N1C(CCN2C(=O)CCC2)CCCC1)c1cc(C#N)ccc1
Canonical SMILES:
N#Cc1cccc(c1)S(=O)(=O)N1CCCCC1CCN1CCCC1=O
InChI:
InChI=1S/C18H23N3O3S/c19-14-15-5-3-7-17(13-15)25(23,24)21-11-2-1-6-16(21)9-12-20-10-4-8-18(20)22/h3,5,7,13,16H,1-2,4,6,8-12H2
InChIKey:
GZUKRCNXJXDDGZ-UHFFFAOYSA-N

Cite this record

CBID:341019 http://www.chembase.cn/molecule-341019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}sulfonyl)benzonitrile
IUPAC Traditional name
3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ylsulfonyl}benzonitrile
Synonyms
3-({2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}sulfonyl)benzonitrile

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13961050 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) 1.3253596  LogD (pH = 7.4) 1.3253597 
Log P 1.3253597  Molar Refractivity 95.5941 cm3
Polarizability 37.467262 Å3 Polar Surface Area 81.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.01  LOG S -3.82 
Polar Surface Area 81.48 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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