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1-{1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-2-phenylethan-1-ol

ChemBase ID: 460225
Molecular Formular: C21H25N5O
Molecular Mass: 363.4561
Monoisotopic Mass: 363.20591045
SMILES and InChIs

SMILES:
c1(cn(nc1)C)c1nc(N2CCC(C(Cc3ccccc3)O)CC2)ncc1
Canonical SMILES:
OC(C1CCN(CC1)c1nccc(n1)c1cnn(c1)C)Cc1ccccc1
InChI:
InChI=1S/C21H25N5O/c1-25-15-18(14-23-25)19-7-10-22-21(24-19)26-11-8-17(9-12-26)20(27)13-16-5-3-2-4-6-16/h2-7,10,14-15,17,20,27H,8-9,11-13H2,1H3
InChIKey:
KREKTZTWBQKFCW-UHFFFAOYSA-N

Cite this record

CBID:460225 http://www.chembase.cn/molecule-460225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-2-phenylethan-1-ol
IUPAC Traditional name
1-{1-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-2-phenylethanol
Synonyms
1-{1-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-2-phenylethanol

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.834474  H Acceptors
H Donor LogD (pH = 5.5) 3.147455 
LogD (pH = 7.4) 3.1490426  Log P 3.1490629 
Molar Refractivity 118.3446 cm3 Polarizability 41.513027 Å3
Polar Surface Area 67.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.61  LOG S -4.08 
Polar Surface Area 67.07 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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