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Showing NP-Card for Piperazine (NP0334574)

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Record Information
Version2.0
Created at2024-09-10 18:58:00 UTC
Updated at2024-09-10 18:58:00 UTC
NP-MRD IDNP0334574
Secondary Accession NumbersNone
Natural Product Identification
Common NamePiperazine
DescriptionPiperazine, also known as diethylenediamine or vermizine, belongs to the class of organic compounds known as piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms. Piperazine is a drug which is used as alternative treatment for ascariasis caused by ascaris lumbricoides (roundworm) and enterobiasis (oxyuriasis) caused by enterobius vermicularis (pinworm). It is also used to treat partial intestinal obstruction by the common roundworm, a condition primarily occurring in children. Piperazine is a very strong basic compound (based on its pKa). Piperazine is an ammoniacal tasting compound. Outside of the human body,. An azacycloalkane that consists of a six-membered ring containing two nitrogen atoms at opposite positions.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334574 (Piperazine)

592
  Mrv0541 02231214482D          

  6  6  0  0  0  0            999 V2000
    2.3645   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for NP0334574 (Piperazine)

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3D SDF for NP0334574 (Piperazine)
592
  Mrv0541 02231214482D          

  6  6  0  0  0  0            999 V2000
    2.3645   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CNCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2

> <INCHI_KEY>
GLUUGHFHXGJENI-UHFFFAOYSA-N

> <FORMULA>
C4H10N2

> <MOLECULAR_WEIGHT>
86.1356

> <EXACT_MASS>
86.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.973273418817676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperazine

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-0.72880683

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.559244671699773

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
25.4488

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334574 (Piperazine)
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PDB for NP0334574 (Piperazine)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 592                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       4.414  -1.540   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       4.414   1.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.748  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.748   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   0.770   0.000  0.00  0.00           C+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    5                                                       
CONECT    4    1    6                                                       
CONECT    5    2    3                                                       
CONECT    6    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0334574 (Piperazine)
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SMILES for NP0334574 (Piperazine)
C1CNCCN1
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INCHI for NP0334574 (Piperazine)
InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
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Synonyms
ValueSource
DiethylenediamineChEBI
VermizineChEBI
DiethyleneimineHMDB
Fluphenazine dihydrochlorideHMDB
HexahydropyrazineHMDB
PiperazinHMDB
Piperazine hexahydrateHMDB
Piperazine hydrateHMDB
1,4-PiperazineHMDB
PripsenHMDB
Piperazine diacetateHMDB
Piperazine phosphate (1:1)HMDB
Piperazine sulfateHMDB
Piperazine tartrate, (R-(r*,r*))-isomerHMDB
Piperazine hydrochlorideHMDB
Piperazine phosphateHMDB
Piperazine saltHMDB
Piperazine tartrate (1:1), (R-(r*,r*))-isomerHMDB
Piperazine dihydrochlorideHMDB
Piperazine hydrobromideHMDB
Piperazine monohydrochlorideHMDB
Piperazinium oleateHMDB
1,4 PiperazineHMDB
Piperazine phosphate anhydrousHMDB
Piperazine tartrateHMDB
1,4 DiazacyclohexaneHMDB
1,4-DiazacyclohexaneHMDB
Chemical FormulaC4H10N2
Average Mass86.1356 Da
Monoisotopic Mass86.08440 Da
IUPAC Namepiperazine
Traditional Namepiperazine
CAS Registry NumberNot Available
SMILES
C1CNCCN1
InChI Identifier
InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
InChI KeyGLUUGHFHXGJENI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazinanes  
Sub ClassPiperazines  
Direct ParentPiperazines  
Alternative Parents
Substituents
  • Piperazine
    • 

  • Azacycle
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.2ALOGPS
logP-0.73ChemAxon
logS0.63ALOGPS
pKa (Strongest Basic)9.56ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area24.06 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.45 m³·mol⁻¹ChemAxon
Polarizability9.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0014730  
DrugBank IDDB00592  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012189  
KNApSAcK IDNot Available
Chemspider ID13835459  
KEGG Compound IDC07973  
BioCyc IDPIPERAZINE  
BiGG IDNot Available
Wikipedia LinkPiperazine  
METLIN IDNot Available
PubChem Compound4837  
PDB IDPZE  
ChEBI ID28568  
Good Scents IDNot Available
References
General ReferencesNot Available