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methyl 2-{1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetate

ChemBase ID: 321340
Molecular Formular: C15H20N2O5
Molecular Mass: 308.3297
Monoisotopic Mass: 308.13722175
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)OC)Cc1c(c(OC)ccc1)O
Canonical SMILES:
COC(=O)CC1C(=O)NCCN1Cc1cccc(c1O)OC
InChI:
InChI=1S/C15H20N2O5/c1-21-12-5-3-4-10(14(12)19)9-17-7-6-16-15(20)11(17)8-13(18)22-2/h3-5,11,19H,6-9H2,1-2H3,(H,16,20)
InChIKey:
NHDVGYUIKZBOOE-UHFFFAOYSA-N

Cite this record

CBID:321340 http://www.chembase.cn/molecule-321340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-{1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetate
IUPAC Traditional name
methyl 2-{1-[(2-hydroxy-3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetate
Synonyms
methyl [1-(2-hydroxy-3-methoxybenzyl)-3-oxopiperazin-2-yl]acetate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11134069 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.192503  H Acceptors
H Donor LogD (pH = 5.5) -0.54630923 
LogD (pH = 7.4) 0.21414866  Log P 0.2494442 
Molar Refractivity 79.1777 cm3 Polarizability 31.014154 Å3
Polar Surface Area 88.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.0  LOG S -2.3 
Polar Surface Area 88.1 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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