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2-(pyridin-2-yl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

ChemBase ID: 450053
Molecular Formular: C21H23N5O
Molecular Mass: 361.44022
Monoisotopic Mass: 361.19026038
SMILES and InChIs

SMILES:
c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)Cc2ncccc2)CCC1
Canonical SMILES:
O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)Cc1ccccn1
InChI:
InChI=1S/C21H23N5O/c27-20(14-18-7-1-3-9-22-18)25-12-5-6-17(15-25)21-24-11-13-26(21)16-19-8-2-4-10-23-19/h1-4,7-11,13,17H,5-6,12,14-16H2
InChIKey:
GAOGWXKBPFTKNX-UHFFFAOYSA-N

Cite this record

CBID:450053 http://www.chembase.cn/molecule-450053.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-2-yl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
IUPAC Traditional name
2-(pyridin-2-yl)-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
Synonyms
2-(2-oxo-2-{3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)pyridine

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)
H Acceptors H Donor
LogD (pH = 5.5) 0.89434046  LogD (pH = 7.4) 1.6340427 
Log P 1.6617345  Molar Refractivity 102.3202 cm3
Polarizability 39.661587 Å3 Polar Surface Area 63.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.42  LOG S -0.89 
Polar Surface Area 63.91 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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