Metabolite 1-Cinnamylpiperazine

Name
1-Cinnamylpiperazine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
18903-01-0
Weight
Average: 202.301
Monoisotopic: 202.146998588
Chemical Formula
C13H18N2
InChI Key
WGEIOMTZIIOUMA-UHFFFAOYSA-N
InChI
InChI=1S/C13H18N2/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15/h1-7,14H,8-12H2
IUPAC Name
1-(3-phenylprop-2-en-1-yl)piperazine
SMILES
C(C=CC1=CC=CC=C1)N1CCNCC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6t-9460000000-d9c4a6c61223b64ffe5f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2690000000-d6fc85f2fbd707b7febb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014u-9500000000-90e7c77ff73bbaf4b50a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-5920000000-adc0bea39304ad76d569
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00r6-9600000000-45be75921be6abd34b46
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7o-8900000000-6dc29e8cc7c5ca29752d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-141.73021
predicted
DeepCCS 1.0 (2019)
[M+H]+144.12578
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.22615
predicted
DeepCCS 1.0 (2019)
ChemSpider
78301
ChEMBL
CHEMBL503140
ZINC
ZINC000019203144
Predicted Properties
PropertyValueSource
logP1.99Chemaxon
pKa (Strongest Basic)9.23Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area15.27 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity65.67 m3·mol-1Chemaxon
Polarizability24.1 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon