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4-(2,6-difluoro-3-methoxybenzoyl)-2-ethyl-1-(propan-2-yl)piperazine

ChemBase ID: 341041
Molecular Formular: C17H24F2N2O2
Molecular Mass: 326.3814664
Monoisotopic Mass: 326.18058446
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(N(CC2)C(C)C)CC)c(c(ccc1F)OC)F
Canonical SMILES:
CCC1CN(CCN1C(C)C)C(=O)c1c(F)ccc(c1F)OC
InChI:
InChI=1S/C17H24F2N2O2/c1-5-12-10-20(8-9-21(12)11(2)3)17(22)15-13(18)6-7-14(23-4)16(15)19/h6-7,11-12H,5,8-10H2,1-4H3
InChIKey:
HERNTXOHNNOYNO-UHFFFAOYSA-N

Cite this record

CBID:341041 http://www.chembase.cn/molecule-341041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,6-difluoro-3-methoxybenzoyl)-2-ethyl-1-(propan-2-yl)piperazine
IUPAC Traditional name
4-(2,6-difluoro-3-methoxybenzoyl)-2-ethyl-1-isopropylpiperazine
Synonyms
4-(2,6-difluoro-3-methoxybenzoyl)-2-ethyl-1-isopropylpiperazine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13964543 external link Add to cart
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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) 0.8282444  LogD (pH = 7.4) 2.517603 
Log P 2.9585707  Molar Refractivity 85.9861 cm3
Polarizability 32.439835 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.14  LOG S -3.41 
Polar Surface Area 32.78 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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