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

{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

ChemBase ID: 323420
Molecular Formular: C19H30N2O2
Molecular Mass: 318.4537
Monoisotopic Mass: 318.23072821
SMILES and InChIs

SMILES:
n1c(cc(o1)CN1CC(CC=C)(CO)CCC1)C1CCCCC1
Canonical SMILES:
C=CCC1(CO)CCCN(C1)Cc1onc(c1)C1CCCCC1
InChI:
InChI=1S/C19H30N2O2/c1-2-9-19(15-22)10-6-11-21(14-19)13-17-12-18(20-23-17)16-7-4-3-5-8-16/h2,12,16,22H,1,3-11,13-15H2
InChIKey:
WJWKHZJHBNARQS-UHFFFAOYSA-N

Cite this record

CBID:323420 http://www.chembase.cn/molecule-323420.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
IUPAC Traditional name
{1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
Synonyms
{3-allyl-1-[(3-cyclohexylisoxazol-5-yl)methyl]piperidin-3-yl}methanol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11431915 external link Add to cart
Data Source Data ID Price
ChemBridge
11431915 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 15.061493  H Acceptors
H Donor LogD (pH = 5.5) 0.85150164 
LogD (pH = 7.4) 2.6181388  Log P 3.3417795 
Molar Refractivity 93.7464 cm3 Polarizability 36.137463 Å3
Polar Surface Area 49.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.15  LOG S -3.21 
Polar Surface Area 49.5 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