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1-(pyridin-4-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine

ChemBase ID: 340663
Molecular Formular: C20H23N3O2
Molecular Mass: 337.41552
Monoisotopic Mass: 337.17902699
SMILES and InChIs

SMILES:
C(=O)(N1CCN(c2ccncc2)CC1)C1Cc2c(OCC1)cccc2
Canonical SMILES:
O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)c1ccncc1
InChI:
InChI=1S/C20H23N3O2/c24-20(17-7-14-25-19-4-2-1-3-16(19)15-17)23-12-10-22(11-13-23)18-5-8-21-9-6-18/h1-6,8-9,17H,7,10-15H2
InChIKey:
RSSGLXXYVWSKJR-UHFFFAOYSA-N

Cite this record

CBID:340663 http://www.chembase.cn/molecule-340663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-4-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
IUPAC Traditional name
1-(pyridin-4-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
Synonyms
1-pyridin-4-yl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazine

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) 1.1453907  LogD (pH = 7.4) 1.2936996 
Log P 2.128322  Molar Refractivity 97.28 cm3
Polarizability 37.157906 Å3 Polar Surface Area 45.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.31  LOG S -3.63 
Polar Surface Area 45.67 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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