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1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

ChemBase ID: 341377
Molecular Formular: C20H21N3O5
Molecular Mass: 383.39784
Monoisotopic Mass: 383.14812079
SMILES and InChIs

SMILES:
c12c(CN3CCC(C(=O)O)(Oc4c(OC)cccc4)CC3)cccc1non2
Canonical SMILES:
COc1ccccc1OC1(CCN(CC1)Cc1cccc2c1non2)C(=O)O
InChI:
InChI=1S/C20H21N3O5/c1-26-16-7-2-3-8-17(16)27-20(19(24)25)9-11-23(12-10-20)13-14-5-4-6-15-18(14)22-28-21-15/h2-8H,9-13H2,1H3,(H,24,25)
InChIKey:
NLOBUWYYSUIQHC-UHFFFAOYSA-N

Cite this record

CBID:341377 http://www.chembase.cn/molecule-341377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
Synonyms
1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.5853808  H Acceptors
H Donor LogD (pH = 5.5) -0.2648466 
LogD (pH = 7.4) -0.29393366  Log P -0.2628353 
Molar Refractivity 101.2493 cm3 Polarizability 39.974915 Å3
Polar Surface Area 97.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.7  LOG S -6.37 
Polar Surface Area 97.92 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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