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1-[(4-chlorophenyl)methyl]-5-(thiomorpholine-4-carbonyl)piperidin-2-one

ChemBase ID: 420214
Molecular Formular: C17H21ClN2O2S
Molecular Mass: 352.87884
Monoisotopic Mass: 352.1012266
SMILES and InChIs

SMILES:
N1(C(=O)CCC(C(=O)N2CCSCC2)C1)Cc1ccc(Cl)cc1
Canonical SMILES:
O=C(N1CCSCC1)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C17H21ClN2O2S/c18-15-4-1-13(2-5-15)11-20-12-14(3-6-16(20)21)17(22)19-7-9-23-10-8-19/h1-2,4-5,14H,3,6-12H2
InChIKey:
FSANVGMOVLSLMM-UHFFFAOYSA-N

Cite this record

CBID:420214 http://www.chembase.cn/molecule-420214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-chlorophenyl)methyl]-5-(thiomorpholine-4-carbonyl)piperidin-2-one
IUPAC Traditional name
1-[(4-chlorophenyl)methyl]-5-(thiomorpholine-4-carbonyl)piperidin-2-one
Synonyms
1-(4-chlorobenzyl)-5-(4-thiomorpholinylcarbonyl)-2-piperidinone

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)
H Acceptors H Donor
LogD (pH = 5.5) 1.7973732  LogD (pH = 7.4) 1.7973735 
Log P 1.7973735  Molar Refractivity 94.2346 cm3
Polarizability 36.4888 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.43  LOG S -2.63 
Polar Surface Area 40.62 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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