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1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

ChemBase ID: 350127
Molecular Formular: C18H22FN3O3
Molecular Mass: 347.3839832
Monoisotopic Mass: 347.1645198
SMILES and InChIs

SMILES:
C1(C(=O)O)(Oc2c(F)cccc2)CCN(Cc2cn(nc2)CC)CC1
Canonical SMILES:
CCn1ncc(c1)CN1CCC(CC1)(Oc1ccccc1F)C(=O)O
InChI:
InChI=1S/C18H22FN3O3/c1-2-22-13-14(11-20-22)12-21-9-7-18(8-10-21,17(23)24)25-16-6-4-3-5-15(16)19/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,24)
InChIKey:
VBOPTNCAWXCHEQ-UHFFFAOYSA-N

Cite this record

CBID:350127 http://www.chembase.cn/molecule-350127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
IUPAC Traditional name
1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
Synonyms
1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-fluorophenoxy)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 2.9687734  H Acceptors
H Donor LogD (pH = 5.5) -0.5280504 
LogD (pH = 7.4) -0.64495987  Log P -0.5290859 
Molar Refractivity 102.5777 cm3 Polarizability 34.919617 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.89  LOG S -5.42 
Polar Surface Area 67.59 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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