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1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine

ChemBase ID: 470798
Molecular Formular: C23H32ClN5O2S
Molecular Mass: 478.05048
Monoisotopic Mass: 477.19652397
SMILES and InChIs

SMILES:
n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1)C
Canonical SMILES:
Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)Cc1cc2OCOc2cc1Cl
InChI:
InChI=1S/C23H32ClN5O2S/c1-27-22(25-26-23(27)32-12-11-28-7-3-2-4-8-28)17-5-9-29(10-6-17)15-18-13-20-21(14-19(18)24)31-16-30-20/h13-14,17H,2-12,15-16H2,1H3
InChIKey:
JEKGODXTYTXQRU-UHFFFAOYSA-N

Cite this record

CBID:470798 http://www.chembase.cn/molecule-470798.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine
IUPAC Traditional name
1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
Synonyms
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)piperidine

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)
H Acceptors H Donor
LogD (pH = 5.5) -1.0484515  LogD (pH = 7.4) 2.3034177 
Log P 3.6012344  Molar Refractivity 132.0735 cm3
Polarizability 50.49047 Å3 Polar Surface Area 55.65 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.06  LOG S -4.14 
Polar Surface Area 55.65 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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