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2448-68-2 molecular structure
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1-[4-(4-fluorophenyl)-4-oxobutyl]-4-(piperidin-1-yl)piperidine-4-carboxamide dihydrochloride

ChemBase ID: 154225
Molecular Formular: C21H32Cl2FN3O2
Molecular Mass: 448.4020832
Monoisotopic Mass: 447.18556086
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)CCCN1CCC(CC1)(C(=O)N)N1CCCCC1)F.Cl.Cl
Canonical SMILES:
O=C(c1ccc(cc1)F)CCCN1CCC(CC1)(N1CCCCC1)C(=O)N.Cl.Cl
InChI:
InChI=1S/C21H30FN3O2.2ClH/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;;/h6-9H,1-5,10-16H2,(H2,23,27);2*1H
InChIKey:
BMXXSXQVMCXGJM-UHFFFAOYSA-N

Cite this record

CBID:154225 http://www.chembase.cn/molecule-154225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(4-fluorophenyl)-4-oxobutyl]-4-(piperidin-1-yl)piperidine-4-carboxamide dihydrochloride
IUPAC Traditional name
pipamperone dihydrochloride
Synonyms
1′-[4-(4-Fluorophenyl)-4-oxobutyl]-[1,4′-bipiperidine]-4′-carboxamide dihydrochloride
R4050
Pipamperone dihydrochloride
CAS Number
2448-68-2
EC Number
219-507-5
MDL Number
MFCD00242980
PubChem SID
162248364
24724576
PubChem CID
11705034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P3246 external link Add to cart Please log in.
Data Source Data ID
PubChem 11705034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.944503  H Acceptors
H Donor LogD (pH = 5.5) -1.86421 
LogD (pH = 7.4) 0.5398947  Log P 1.8671278 
Molar Refractivity 105.1003 cm3 Polarizability 40.466053 Å3
Polar Surface Area 66.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: ~50 mg/mL expand Show data source
Apperance
white powder expand Show data source
RTECS
DW1060000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
~99% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C21H30N3O2F · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P3246 external link
Biochem/physiol Actions
D2 dopamine receptor antagonist; 5-HT2 serotonin receptor antagonist; antipsychotic.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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