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

[(1-{1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

ChemBase ID: 865875
Molecular Formular: C20H29FN6
Molecular Mass: 372.4828632
Monoisotopic Mass: 372.24377318
SMILES and InChIs

SMILES:
n1n(cc(n1)CNC)C1CCN(C2CCN(c3ccc(cc3)F)CC2)CC1
Canonical SMILES:
CNCc1nnn(c1)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)F
InChI:
InChI=1S/C20H29FN6/c1-22-14-17-15-27(24-23-17)20-8-12-26(13-9-20)19-6-10-25(11-7-19)18-4-2-16(21)3-5-18/h2-5,15,19-20,22H,6-14H2,1H3
InChIKey:
LSTOBNJNJPEXSE-UHFFFAOYSA-N

Cite this record

CBID:865875 http://www.chembase.cn/molecule-865875.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1-{1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
IUPAC Traditional name
[(1-{1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl](methyl)amine
Synonyms
({1-[1'-(4-fluorophenyl)-1,4'-bipiperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)methylamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66755372 external link Add to cart
Data Source Data ID Price
ChemBridge
66755372 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -4.0492096  LogD (pH = 7.4) -0.9516327 
Log P 1.7474852  Molar Refractivity 117.6613 cm3
Polarizability 40.260864 Å3 Polar Surface Area 49.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.13  LOG S -1.87 
Polar Surface Area 49.22 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