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1-[3-(4-phenylbenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

ChemBase ID: 450224
Molecular Formular: C24H23N3O2S
Molecular Mass: 417.52332
Monoisotopic Mass: 417.15109799
SMILES and InChIs

SMILES:
N1(C(=O)CSc2ncccn2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
Canonical SMILES:
O=C(C1CCCN(C1)C(=O)CSc1ncccn1)c1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C24H23N3O2S/c28-22(17-30-24-25-13-5-14-26-24)27-15-4-8-21(16-27)23(29)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-3,5-7,9-14,21H,4,8,15-17H2
InChIKey:
PRGRBIZJALHEIC-UHFFFAOYSA-N

Cite this record

CBID:450224 http://www.chembase.cn/molecule-450224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(4-phenylbenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
IUPAC Traditional name
1-[3-(4-phenylbenzoyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
Synonyms
4-biphenylyl{1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}methanone

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 16.385042  H Acceptors
H Donor LogD (pH = 5.5) 3.7942157 
LogD (pH = 7.4) 3.7942793  Log P 3.79428 
Molar Refractivity 120.4562 cm3 Polarizability 47.438747 Å3
Polar Surface Area 63.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.01  LOG S -5.06 
Polar Surface Area 63.16 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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