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4-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine

ChemBase ID: 320246
Molecular Formular: C25H26FN3O
Molecular Mass: 403.4918432
Monoisotopic Mass: 403.20599069
SMILES and InChIs

SMILES:
C(=O)(N1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1)c1c(c(ccc1)C)C
Canonical SMILES:
Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1cccc(c1C)C)C
InChI:
InChI=1S/C25H26FN3O/c1-16-6-4-8-22(17(16)2)25(30)29-13-5-7-20(15-29)24-23(14-27-18(3)28-24)19-9-11-21(26)12-10-19/h4,6,8-12,14,20H,5,7,13,15H2,1-3H3
InChIKey:
LKLXBMMWPSSQDE-UHFFFAOYSA-N

Cite this record

CBID:320246 http://www.chembase.cn/molecule-320246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
IUPAC Traditional name
4-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
Synonyms
4-[1-(2,3-dimethylbenzoyl)-3-piperidinyl]-5-(4-fluorophenyl)-2-methylpyrimidine

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) 5.1716924  LogD (pH = 7.4) 5.171819 
Log P 5.1718206  Molar Refractivity 117.8872 cm3
Polarizability 45.338955 Å3 Polar Surface Area 46.09 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.09  LOG S -6.76 
Polar Surface Area 46.09 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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