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2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide

ChemBase ID: 450022
Molecular Formular: C17H24FN3O3
Molecular Mass: 337.3891632
Monoisotopic Mass: 337.18016986
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1c(F)cccc1
Canonical SMILES:
COCCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
InChI:
InChI=1S/C17H24FN3O3/c1-24-10-4-7-19-16(22)11-15-17(23)20-8-9-21(15)12-13-5-2-3-6-14(13)18/h2-3,5-6,15H,4,7-12H2,1H3,(H,19,22)(H,20,23)
InChIKey:
XZJDQRXWRMRAQI-UHFFFAOYSA-N

Cite this record

CBID:450022 http://www.chembase.cn/molecule-450022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide
IUPAC Traditional name
2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide
Synonyms
2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-methoxypropyl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.380953  H Acceptors
H Donor LogD (pH = 5.5) -0.26845565 
LogD (pH = 7.4) 0.12882848  Log P 0.13720635 
Molar Refractivity 88.8087 cm3 Polarizability 34.20052 Å3
Polar Surface Area 70.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.59  LOG S -0.9 
Polar Surface Area 70.67 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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