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5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 341400
Molecular Formular: C19H24FN3O2
Molecular Mass: 345.4111632
Monoisotopic Mass: 345.18525524
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(CCc2ccc(F)cc2)CCC1
Canonical SMILES:
Fc1ccc(cc1)CCC1CCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C19H24FN3O2/c1-13-17(18(24)22-19(25)21-13)12-23-10-2-3-15(11-23)5-4-14-6-8-16(20)9-7-14/h6-9,15H,2-5,10-12H2,1H3,(H2,21,22,24,25)
InChIKey:
ZUVLQXPPNQIPOF-UHFFFAOYSA-N

Cite this record

CBID:341400 http://www.chembase.cn/molecule-341400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
Synonyms
5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

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 10.051807  H Acceptors
H Donor LogD (pH = 5.5) -0.77248275 
LogD (pH = 7.4) 0.65735346  Log P 2.1366463 
Molar Refractivity 95.774 cm3 Polarizability 36.10981 Å3
Polar Surface Area 61.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.08  LOG S -5.2 
Polar Surface Area 68.96 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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