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2-(azepan-1-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

ChemBase ID: 340265
Molecular Formular: C22H31N5O
Molecular Mass: 381.51444
Monoisotopic Mass: 381.25286064
SMILES and InChIs

SMILES:
n1(c(ncc1)C1CCN(C(=O)CN2CCCCCC2)CC1)Cc1ccncc1
Canonical SMILES:
O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CN1CCCCCC1
InChI:
InChI=1S/C22H31N5O/c28-21(18-25-12-3-1-2-4-13-25)26-14-7-20(8-15-26)22-24-11-16-27(22)17-19-5-9-23-10-6-19/h5-6,9-11,16,20H,1-4,7-8,12-15,17-18H2
InChIKey:
QIXMCZMQKDYXRL-UHFFFAOYSA-N

Cite this record

CBID:340265 http://www.chembase.cn/molecule-340265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(azepan-1-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
IUPAC Traditional name
2-(azepan-1-yl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
Synonyms
1-(2-oxo-2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)azepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) -2.1350513  LogD (pH = 7.4) 0.5234041 
Log P 1.6082708  Molar Refractivity 110.9754 cm3
Polarizability 42.813366 Å3 Polar Surface Area 54.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.97  LOG S -2.36 
Polar Surface Area 54.26 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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