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

4-(3,6-dimethylpyrazin-2-yl)-2-[(2-ethylpiperidin-1-yl)methyl]phenol

ChemBase ID: 320727
Molecular Formular: C20H27N3O
Molecular Mass: 325.44788
Monoisotopic Mass: 325.2154125
SMILES and InChIs

SMILES:
N1(Cc2cc(c3nc(cnc3C)C)ccc2O)C(CC)CCCC1
Canonical SMILES:
CCC1CCCCN1Cc1cc(ccc1O)c1nc(C)cnc1C
InChI:
InChI=1S/C20H27N3O/c1-4-18-7-5-6-10-23(18)13-17-11-16(8-9-19(17)24)20-15(3)21-12-14(2)22-20/h8-9,11-12,18,24H,4-7,10,13H2,1-3H3
InChIKey:
FODYTSYRVHIWNM-UHFFFAOYSA-N

Cite this record

CBID:320727 http://www.chembase.cn/molecule-320727.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3,6-dimethylpyrazin-2-yl)-2-[(2-ethylpiperidin-1-yl)methyl]phenol
IUPAC Traditional name
4-(3,6-dimethylpyrazin-2-yl)-2-[(2-ethylpiperidin-1-yl)methyl]phenol
Synonyms
4-(3,6-dimethyl-2-pyrazinyl)-2-[(2-ethyl-1-piperidinyl)methyl]phenol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11045926 external link Add to cart
Data Source Data ID Price
ChemBridge
11045926 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 7.4423685  H Acceptors
H Donor LogD (pH = 5.5) 0.16823272 
LogD (pH = 7.4) 1.5844545  Log P 1.8863821 
Molar Refractivity 97.2998 cm3 Polarizability 39.193596 Å3
Polar Surface Area 49.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.14  LOG S -3.7 
Polar Surface Area 49.25 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