Home > Compound List > Compound details
164726-80-1 molecular structure
click picture or here to close

2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-ol dihydrochloride

ChemBase ID: 797685
Molecular Formular: C19H25Cl3N2O
Molecular Mass: 403.7736
Monoisotopic Mass: 402.10324647
SMILES and InChIs

SMILES:
Cl.Cl.C(CN1CCN(CC1)C(c1ccccc1)c1ccc(cc1)Cl)O
Canonical SMILES:
OCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1.Cl.Cl
InChI:
InChI=1S/C19H23ClN2O.2ClH/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23;;/h1-9,19,23H,10-15H2;2*1H
InChIKey:
GBVPOZKTNXLKST-UHFFFAOYSA-N

Cite this record

CBID:797685 http://www.chembase.cn/molecule-797685.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-ol dihydrochloride
IUPAC Traditional name
2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethanol dihydrochloride
Synonyms
2-(4-((4-Chlorophenyl)(phenyl)Methyl)piperazin-1-yl)ethanol dihydrochloride
CAS Number
164726-80-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9540 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9540 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593098  H Acceptors
H Donor LogD (pH = 5.5) 1.1345549 
LogD (pH = 7.4) 2.8761787  Log P 3.459945 
Molar Refractivity 96.0307 cm3 Polarizability 37.619503 Å3
Polar Surface Area 26.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

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