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4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxylic acid

ChemBase ID: 340750
Molecular Formular: C18H21N3O5
Molecular Mass: 359.37644
Monoisotopic Mass: 359.14812079
SMILES and InChIs

SMILES:
c1(C(=O)N2CCC(Oc3c(nc(cc3)C)C)(C(=O)O)CC2)c(nco1)C
Canonical SMILES:
Cc1ccc(c(n1)C)OC1(CCN(CC1)C(=O)c1ocnc1C)C(=O)O
InChI:
InChI=1S/C18H21N3O5/c1-11-4-5-14(12(2)20-11)26-18(17(23)24)6-8-21(9-7-18)16(22)15-13(3)19-10-25-15/h4-5,10H,6-9H2,1-3H3,(H,23,24)
InChIKey:
IUCRVSWNMJJDAL-UHFFFAOYSA-N

Cite this record

CBID:340750 http://www.chembase.cn/molecule-340750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxylic acid
IUPAC Traditional name
4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxylic acid
Synonyms
4-[(2,6-dimethylpyridin-3-yl)oxy]-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]piperidine-4-carboxylic 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 3.6462297  H Acceptors
H Donor LogD (pH = 5.5) -2.4006345 
LogD (pH = 7.4) -3.3900652  Log P -2.3469846 
Molar Refractivity 91.2429 cm3 Polarizability 34.782387 Å3
Polar Surface Area 105.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.31  LOG S -3.4 
Polar Surface Area 105.76 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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