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4-({5-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

ChemBase ID: 510131
Molecular Formular: C17H24FN7O
Molecular Mass: 361.4171632
Monoisotopic Mass: 361.20263664
SMILES and InChIs

SMILES:
n1(c(nnc1CN1CCOCC1)C1CN(c2ncc(cn2)F)CCC1)C
Canonical SMILES:
Fc1cnc(nc1)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
InChI:
InChI=1S/C17H24FN7O/c1-23-15(12-24-5-7-26-8-6-24)21-22-16(23)13-3-2-4-25(11-13)17-19-9-14(18)10-20-17/h9-10,13H,2-8,11-12H2,1H3
InChIKey:
ALQUFRWPBWSEOI-UHFFFAOYSA-N

Cite this record

CBID:510131 http://www.chembase.cn/molecule-510131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({5-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
IUPAC Traditional name
4-({5-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
Synonyms
4-({5-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

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)
H Acceptors H Donor
LogD (pH = 5.5) 0.39412388  LogD (pH = 7.4) 0.4677349 
Log P 0.4687588  Molar Refractivity 98.4081 cm3
Polarizability 35.815804 Å3 Polar Surface Area 72.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.45  LOG S -2.06 
Polar Surface Area 72.2 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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