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3-[4-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1λ6-thiolane-1,1-dione

ChemBase ID: 340070
Molecular Formular: C18H30N4O2S
Molecular Mass: 366.5214
Monoisotopic Mass: 366.20894722
SMILES and InChIs

SMILES:
n1c(n(nc1C1CCCC1)CC)C1CCN(C2CS(=O)(=O)CC2)CC1
Canonical SMILES:
CCn1nc(nc1C1CCN(CC1)C1CCS(=O)(=O)C1)C1CCCC1
InChI:
InChI=1S/C18H30N4O2S/c1-2-22-18(19-17(20-22)14-5-3-4-6-14)15-7-10-21(11-8-15)16-9-12-25(23,24)13-16/h14-16H,2-13H2,1H3
InChIKey:
RFHFWYDNTQYFKU-UHFFFAOYSA-N

Cite this record

CBID:340070 http://www.chembase.cn/molecule-340070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1λ6-thiolane-1,1-dione
IUPAC Traditional name
3-[4-(5-cyclopentyl-2-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1λ6-thiolane-1,1-dione
Synonyms
4-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-1-(1,1-dioxidotetrahydro-3-thienyl)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) 0.32994747  LogD (pH = 7.4) 1.4873618 
Log P 1.5688239  Molar Refractivity 110.8277 cm3
Polarizability 39.01382 Å3 Polar Surface Area 68.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.15  LOG S -1.85 
Polar Surface Area 68.09 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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