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

ChemBase ID: 510269
Molecular Formular: C24H25N3O3
Molecular Mass: 403.4736
Monoisotopic Mass: 403.18959168
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
Canonical SMILES:
O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C24H25N3O3/c1-16-21(23(29)26-24(30)25-16)15-27-13-5-8-20(14-27)22(28)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-15H2,1H3,(H2,25,26,29,30)
InChIKey:
FKXSSXUYNAYXFU-UHFFFAOYSA-N

Cite this record

CBID:510269 http://www.chembase.cn/molecule-510269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-5-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-methyl-5-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
Synonyms
5-{[3-(biphenyl-4-ylcarbonyl)piperidin-1-yl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione

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 9.949525  H Acceptors
H Donor LogD (pH = 5.5) 0.21943149 
LogD (pH = 7.4) 1.9909414  Log P 2.6971583 
Molar Refractivity 116.8282 cm3 Polarizability 45.677258 Å3
Polar Surface Area 78.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.36  LOG S -5.87 
Polar Surface Area 86.03 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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