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4-[({4-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine

ChemBase ID: 323321
Molecular Formular: C19H23N5S2
Molecular Mass: 385.54942
Monoisotopic Mass: 385.13948776
SMILES and InChIs

SMILES:
n1(c(nnc1SCc1ccncc1)C1CCN(Cc2sccc2)CC1)C
Canonical SMILES:
Cn1c(nnc1C1CCN(CC1)Cc1cccs1)SCc1ccncc1
InChI:
InChI=1S/C19H23N5S2/c1-23-18(21-22-19(23)26-14-15-4-8-20-9-5-15)16-6-10-24(11-7-16)13-17-3-2-12-25-17/h2-5,8-9,12,16H,6-7,10-11,13-14H2,1H3
InChIKey:
GEJFTFBUYQWRRX-UHFFFAOYSA-N

Cite this record

CBID:323321 http://www.chembase.cn/molecule-323321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[({4-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine
IUPAC Traditional name
4-[({4-methyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine
Synonyms
4-[({4-methyl-5-[1-(2-thienylmethyl)-4-piperidinyl]-4H-1,2,4-triazol-3-yl}thio)methyl]pyridine

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) -0.047755934  LogD (pH = 7.4) 1.771674 
Log P 3.0805352  Molar Refractivity 110.5323 cm3
Polarizability 41.641727 Å3 Polar Surface Area 46.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.46  LOG S -4.89 
Polar Surface Area 46.84 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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