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67469-81-2 molecular structure
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1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride

ChemBase ID: 132859
Molecular Formular: C28H36Cl2N2O
Molecular Mass: 487.50424
Monoisotopic Mass: 486.22046914
SMILES and InChIs

SMILES:
c1ccc(cc1)CCCN1CCN(CC1)CCOC(c1ccccc1)c1ccccc1.Cl.Cl
Canonical SMILES:
c1ccc(cc1)CCCN1CCN(CC1)CCOC(c1ccccc1)c1ccccc1.Cl.Cl
InChI:
InChI=1S/C28H34N2O.2ClH/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27;;/h1-9,11-12,14-17,28H,10,13,18-24H2;2*1H
InChIKey:
NQWRSILGEXNJIT-UHFFFAOYSA-N

Cite this record

CBID:132859 http://www.chembase.cn/molecule-132859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
IUPAC Traditional name
1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
Synonyms
1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
GBR 12935 dihydrochloride
CAS Number
67469-81-2
MDL Number
MFCD00083175
PubChem SID
162227136
24277959
PubChem CID
11957553

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G9659 external link Add to cart Please log in.
Data Source Data ID
PubChem 11957553 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0109053  LogD (pH = 7.4) 4.745644 
Log P 5.95673  Molar Refractivity 129.9457 cm3
Polarizability 50.974483 Å3 Polar Surface Area 15.71 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble20 mg/mL (with warming) expand Show data source
Apperance
white powder expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% (TLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G9659 external link
Biochem/physiol Actions
Inhibits the dopamine and norepinephrine transporters with Kis of 21.5 nM and 225 nM, respectively. Does not inhibit the serotonin transporter (Ki = 6.5 μM). Binds to a nondopaminergic piperazine site in blood platelets and brain that has been identified as cytochrome P450.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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