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1-(pyridin-3-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

ChemBase ID: 410404
Molecular Formular: C21H27N3O
Molecular Mass: 337.45858
Monoisotopic Mass: 337.2154125
SMILES and InChIs

SMILES:
N1(Cc2cnccc2)CCN(CC2Cc3c(OCC2)cccc3)CC1
Canonical SMILES:
c1ccc(cn1)CN1CCN(CC1)CC1CCOc2c(C1)cccc2
InChI:
InChI=1S/C21H27N3O/c1-2-6-21-20(5-1)14-18(7-13-25-21)16-23-9-11-24(12-10-23)17-19-4-3-8-22-15-19/h1-6,8,15,18H,7,9-14,16-17H2
InChIKey:
LVVBFANYJMYDRO-UHFFFAOYSA-N

Cite this record

CBID:410404 http://www.chembase.cn/molecule-410404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-3-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
IUPAC Traditional name
1-(pyridin-3-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
Synonyms
1-(pyridin-3-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)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) -0.31945437  LogD (pH = 7.4) 1.3796405 
Log P 2.7355614  Molar Refractivity 101.6657 cm3
Polarizability 39.65765 Å3 Polar Surface Area 28.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.2  LOG S -1.23 
Polar Surface Area 28.6 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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