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3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one

ChemBase ID: 450180
Molecular Formular: C23H26N4O3
Molecular Mass: 406.47754
Monoisotopic Mass: 406.20049071
SMILES and InChIs

SMILES:
C(C(=O)N1CC(=O)NCC1)C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O
Canonical SMILES:
O=C1NCCN(C1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C23H26N4O3/c28-21-16-27(13-10-24-21)22(29)14-20-23(30)25-11-12-26(20)15-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,20H,10-16H2,(H,24,28)(H,25,30)
InChIKey:
MEWFCVXQWAFKAT-UHFFFAOYSA-N

Cite this record

CBID:450180 http://www.chembase.cn/molecule-450180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one
IUPAC Traditional name
3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one
Synonyms
4-(4-biphenylylmethyl)-3-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-2-piperazinone

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 13.738348  H Acceptors
H Donor LogD (pH = 5.5) -0.6201236 
LogD (pH = 7.4) 0.501576  Log P 0.57561344 
Molar Refractivity 113.5508 cm3 Polarizability 45.218754 Å3
Polar Surface Area 81.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.65  LOG S -2.92 
Polar Surface Area 81.75 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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