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2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-(2,6-dimethoxypyridin-3-yl)acetic acid

ChemBase ID: 320135
Molecular Formular: C18H25N3O5
Molecular Mass: 363.4082
Monoisotopic Mass: 363.17942092
SMILES and InChIs

SMILES:
N1(C(c2c(nc(cc2)OC)OC)C(=O)O)CC(=O)N(CC1)C1CCCC1
Canonical SMILES:
COc1nc(OC)ccc1C(N1CCN(C(=O)C1)C1CCCC1)C(=O)O
InChI:
InChI=1S/C18H25N3O5/c1-25-14-8-7-13(17(19-14)26-2)16(18(23)24)20-9-10-21(15(22)11-20)12-5-3-4-6-12/h7-8,12,16H,3-6,9-11H2,1-2H3,(H,23,24)
InChIKey:
KVBIGQFPSPASAH-UHFFFAOYSA-N

Cite this record

CBID:320135 http://www.chembase.cn/molecule-320135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-(2,6-dimethoxypyridin-3-yl)acetic acid
IUPAC Traditional name
(4-cyclopentyl-3-oxopiperazin-1-yl)(2,6-dimethoxypyridin-3-yl)acetic acid
Synonyms
(4-cyclopentyl-3-oxopiperazin-1-yl)(2,6-dimethoxypyridin-3-yl)acetic acid

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 4.1593757  H Acceptors
H Donor LogD (pH = 5.5) -0.30867383 
LogD (pH = 7.4) -1.7669779  Log P 0.8912817 
Molar Refractivity 93.9715 cm3 Polarizability 36.59244 Å3
Polar Surface Area 92.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.23  LOG S -5.82 
Polar Surface Area 92.2 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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