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2-[1-(3-methylbut-2-en-1-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethan-1-ol

ChemBase ID: 510180
Molecular Formular: C21H29N3OS
Molecular Mass: 371.53946
Monoisotopic Mass: 371.20313356
SMILES and InChIs

SMILES:
n1c(csc1CN1CC(N(CC=C(C)C)CC1)CCO)c1ccccc1
Canonical SMILES:
OCCC1CN(CCN1CC=C(C)C)Cc1scc(n1)c1ccccc1
InChI:
InChI=1S/C21H29N3OS/c1-17(2)8-10-24-12-11-23(14-19(24)9-13-25)15-21-22-20(16-26-21)18-6-4-3-5-7-18/h3-8,16,19,25H,9-15H2,1-2H3
InChIKey:
VXLHVYYANVMPNA-UHFFFAOYSA-N

Cite this record

CBID:510180 http://www.chembase.cn/molecule-510180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(3-methylbut-2-en-1-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethan-1-ol
IUPAC Traditional name
2-[1-(3-methylbut-2-en-1-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl]ethanol
Synonyms
2-{1-(3-methyl-2-buten-1-yl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-piperazinyl}ethanol

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)
Acid pKa 15.921743  H Acceptors
H Donor LogD (pH = 5.5) 1.1566539 
LogD (pH = 7.4) 2.8559098  Log P 3.317668 
Molar Refractivity 109.8965 cm3 Polarizability 43.886894 Å3
Polar Surface Area 39.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.23  LOG S -3.0 
Polar Surface Area 39.6 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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