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2-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]benzonitrile

ChemBase ID: 340958
Molecular Formular: C20H24N4O
Molecular Mass: 336.43076
Monoisotopic Mass: 336.19501141
SMILES and InChIs

SMILES:
C(=O)(N1CCC(c2n(ccn2)CCCC)CC1)c1c(C#N)cccc1
Canonical SMILES:
CCCCn1ccnc1C1CCN(CC1)C(=O)c1ccccc1C#N
InChI:
InChI=1S/C20H24N4O/c1-2-3-11-23-14-10-22-19(23)16-8-12-24(13-9-16)20(25)18-7-5-4-6-17(18)15-21/h4-7,10,14,16H,2-3,8-9,11-13H2,1H3
InChIKey:
DGUJYZAYQNXDHI-UHFFFAOYSA-N

Cite this record

CBID:340958 http://www.chembase.cn/molecule-340958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]benzonitrile
IUPAC Traditional name
2-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]benzonitrile
Synonyms
2-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}benzonitrile

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13951392 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)
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 2.2677734  LogD (pH = 7.4) 2.9185472 
Log P 2.9492064  Molar Refractivity 98.6134 cm3
Polarizability 37.16272 Å3 Polar Surface Area 61.92 Å2
Rotatable Bonds H Acceptors
H Donor Log P 1.38 
LOG S -3.1  Polar Surface Area 61.92 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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