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(3S,4S)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol

ChemBase ID: 510238
Molecular Formular: C19H20FN3O2
Molecular Mass: 341.3794032
Monoisotopic Mass: 341.15395512
SMILES and InChIs

SMILES:
c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
Canonical SMILES:
O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccc(o1)c1n[nH]cc1
InChI:
InChI=1S/C19H20FN3O2/c20-14-3-1-13(2-4-14)16-8-10-23(12-18(16)24)11-15-5-6-19(25-15)17-7-9-21-22-17/h1-7,9,16,18,24H,8,10-12H2,(H,21,22)/t16-,18+/m0/s1
InChIKey:
SWFPKENPOXJCII-FUHWJXTLSA-N

Cite this record

CBID:510238 http://www.chembase.cn/molecule-510238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol
IUPAC Traditional name
(3S,4S)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol
Synonyms
(3S*,4S*)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-3-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.184509  H Acceptors
H Donor LogD (pH = 5.5) -0.16454178 
LogD (pH = 7.4) 1.5975307  Log P 2.6490912 
Molar Refractivity 93.6072 cm3 Polarizability 36.592354 Å3
Polar Surface Area 65.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.2  LOG S -3.41 
Polar Surface Area 65.29 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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