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2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}acetamide

ChemBase ID: 340495
Molecular Formular: C20H31N3O3
Molecular Mass: 361.47844
Monoisotopic Mass: 361.23654187
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(OC(C)C)cc1)C(C)C
Canonical SMILES:
O=C(CC1C(=O)NCCN1C(C)C)NCCc1ccc(cc1)OC(C)C
InChI:
InChI=1S/C20H31N3O3/c1-14(2)23-12-11-22-20(25)18(23)13-19(24)21-10-9-16-5-7-17(8-6-16)26-15(3)4/h5-8,14-15,18H,9-13H2,1-4H3,(H,21,24)(H,22,25)
InChIKey:
OBVZSKILCXPFCT-UHFFFAOYSA-N

Cite this record

CBID:340495 http://www.chembase.cn/molecule-340495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}acetamide
IUPAC Traditional name
N-[2-(4-isopropoxyphenyl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
Synonyms
N-[2-(4-isopropoxyphenyl)ethyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

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)
Acid pKa 14.218516  H Acceptors
H Donor LogD (pH = 5.5) 0.054970626 
LogD (pH = 7.4) 1.4832531  Log P 1.6592761 
Molar Refractivity 102.2364 cm3 Polarizability 39.999916 Å3
Polar Surface Area 70.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.86  LOG S -2.1 
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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