Home > Compound List > Compound details
 molecular structure
click picture or here to close

{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol

ChemBase ID: 360461
Molecular Formular: C19H24N2O3S2
Molecular Mass: 392.53546
Monoisotopic Mass: 392.12283464
SMILES and InChIs

SMILES:
c1(nc(sc1)SC)C(=O)N1CC(CO)(CCOc2ccccc2)CCC1
Canonical SMILES:
OCC1(CCCN(C1)C(=O)c1csc(n1)SC)CCOc1ccccc1
InChI:
InChI=1S/C19H24N2O3S2/c1-25-18-20-16(12-26-18)17(23)21-10-5-8-19(13-21,14-22)9-11-24-15-6-3-2-4-7-15/h2-4,6-7,12,22H,5,8-11,13-14H2,1H3
InChIKey:
BKRWVJYOAYKOSU-UHFFFAOYSA-N

Cite this record

CBID:360461 http://www.chembase.cn/molecule-360461.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
IUPAC Traditional name
{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
Synonyms
[1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-(2-phenoxyethyl)-3-piperidinyl]methanol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 16815142 external link Add to cart
Data Source Data ID Price
ChemBridge
16815142 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.066448  H Acceptors
H Donor LogD (pH = 5.5) 3.2829587 
LogD (pH = 7.4) 3.2829587  Log P 3.2829587 
Molar Refractivity 105.5744 cm3 Polarizability 40.788235 Å3
Polar Surface Area 62.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.1  LOG S -4.57 
Polar Surface Area 62.66 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle