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4-(3-fluorophenoxy)-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid

ChemBase ID: 341240
Molecular Formular: C17H16F2N2O3
Molecular Mass: 334.3173464
Monoisotopic Mass: 334.11289882
SMILES and InChIs

SMILES:
C1(C(=O)O)(Oc2cc(F)ccc2)CCN(c2ncccc2F)CC1
Canonical SMILES:
Fc1cccc(c1)OC1(CCN(CC1)c1ncccc1F)C(=O)O
InChI:
InChI=1S/C17H16F2N2O3/c18-12-3-1-4-13(11-12)24-17(16(22)23)6-9-21(10-7-17)15-14(19)5-2-8-20-15/h1-5,8,11H,6-7,9-10H2,(H,22,23)
InChIKey:
IRBUBZBAEJGAON-UHFFFAOYSA-N

Cite this record

CBID:341240 http://www.chembase.cn/molecule-341240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-fluorophenoxy)-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid
IUPAC Traditional name
4-(3-fluorophenoxy)-1-(3-fluoropyridin-2-yl)piperidine-4-carboxylic acid
Synonyms
4-(3-fluorophenoxy)-1-(3-fluoropyridin-2-yl)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 3.3404343  H Acceptors
H Donor LogD (pH = 5.5) 1.0548285 
LogD (pH = 7.4) -0.28537953  Log P 2.1132395 
Molar Refractivity 83.1846 cm3 Polarizability 31.143475 Å3
Polar Surface Area 62.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.81  LOG S -3.64 
Polar Surface Area 62.66 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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