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1-(4-methylpiperazin-1-yl)-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)propan-1-one

ChemBase ID: 340194
Molecular Formular: C20H31N3O3S
Molecular Mass: 393.54344
Monoisotopic Mass: 393.20861287
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(CCC(=O)N3CCN(CC3)C)CCC2)oc(cc1)CSC
Canonical SMILES:
CSCc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
InChI:
InChI=1S/C20H31N3O3S/c1-21-10-12-22(13-11-21)19(24)8-5-16-4-3-9-23(14-16)20(25)18-7-6-17(26-18)15-27-2/h6-7,16H,3-5,8-15H2,1-2H3
InChIKey:
XNTVTYXQGNIOPZ-UHFFFAOYSA-N

Cite this record

CBID:340194 http://www.chembase.cn/molecule-340194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylpiperazin-1-yl)-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)propan-1-one
IUPAC Traditional name
1-(4-methylpiperazin-1-yl)-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)propan-1-one
Synonyms
1-methyl-4-[3-(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)propanoyl]piperazine

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)
H Acceptors H Donor
LogD (pH = 5.5) -0.32663447  LogD (pH = 7.4) 1.0755506 
Log P 1.238371  Molar Refractivity 109.9944 cm3
Polarizability 42.010376 Å3 Polar Surface Area 57.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.14  LOG S -1.68 
Polar Surface Area 57.0 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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