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2-(5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine

ChemBase ID: 370031
Molecular Formular: C21H21FN4O
Molecular Mass: 364.4160432
Monoisotopic Mass: 364.16993953
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)c1ncccc1)C(=O)N1CCC(Cc2c(F)cccc2)CC1
Canonical SMILES:
O=C(c1[nH]nc(c1)c1ccccn1)N1CCC(CC1)Cc1ccccc1F
InChI:
InChI=1S/C21H21FN4O/c22-17-6-2-1-5-16(17)13-15-8-11-26(12-9-15)21(27)20-14-19(24-25-20)18-7-3-4-10-23-18/h1-7,10,14-15H,8-9,11-13H2,(H,24,25)
InChIKey:
QKIAZBVQVZTOEL-UHFFFAOYSA-N

Cite this record

CBID:370031 http://www.chembase.cn/molecule-370031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
IUPAC Traditional name
2-(5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
Synonyms
2-(5-{[4-(2-fluorobenzyl)piperidin-1-yl]carbonyl}-1H-pyrazol-3-yl)pyridine

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 8.829474  H Acceptors
H Donor LogD (pH = 5.5) 3.5549195 
LogD (pH = 7.4) 3.5396695  Log P 3.5551367 
Molar Refractivity 102.333 cm3 Polarizability 39.524857 Å3
Polar Surface Area 61.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.94  LOG S -3.51 
Polar Surface Area 61.88 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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