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1-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

ChemBase ID: 322857
Molecular Formular: C22H21ClN4OS
Molecular Mass: 424.94634
Monoisotopic Mass: 424.11245999
SMILES and InChIs

SMILES:
c1(c(C2CN(C(=O)CSc3ccncc3)CCC2)ncnc1)c1c(Cl)cccc1
Canonical SMILES:
O=C(N1CCCC(C1)c1ncncc1c1ccccc1Cl)CSc1ccncc1
InChI:
InChI=1S/C22H21ClN4OS/c23-20-6-2-1-5-18(20)19-12-25-15-26-22(19)16-4-3-11-27(13-16)21(28)14-29-17-7-9-24-10-8-17/h1-2,5-10,12,15-16H,3-4,11,13-14H2
InChIKey:
DOIPLAHDGVQWLH-UHFFFAOYSA-N

Cite this record

CBID:322857 http://www.chembase.cn/molecule-322857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one
IUPAC Traditional name
1-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethanone
Synonyms
5-(2-chlorophenyl)-4-{1-[(4-pyridinylthio)acetyl]-3-piperidinyl}pyrimidine

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)
Acid pKa 18.841673  H Acceptors
H Donor LogD (pH = 5.5) 2.9736402 
LogD (pH = 7.4) 3.0741  Log P 3.075589 
Molar Refractivity 117.3468 cm3 Polarizability 46.474136 Å3
Polar Surface Area 58.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.44  LOG S -4.32 
Polar Surface Area 58.98 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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