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1-(4-Benzoyl-1-Piperazinyl)-1-Propanone
CAS: 314728-85-3 | C14H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
314728-85-3
Molecular Formula:
C14H18N2O2
Molecular Mass:
246.31 g/mol
Names and Synonyms:
1-(4-Benzoyl-1-Piperazinyl)-1-Propanone
1-Propanone, 1-(4-benzoyl-1-piperazinyl)-
Piperazine, 1-benzoyl-4-(1-oxopropyl)-
1-(4-Benzoyl-1-piperazinyl)-1-propanone
DM 235
Sunifiram
Identifiers:
SMILES:
CCC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChI:
InChI=1S/C14H18N2O2/c1-2-13(17)15-8-10-16(11-9-15)14(18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.31 g/mol | CAS Common Chemistry |
| 246.136827816 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)N2CCN(C(=O)CC)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O2/c1-2-13(17)15-8-10-16(11-9-15)14(18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DGOWDUFJCINDGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Benzoyl-1-piperazinyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| LogP | 1.381 | RDKit |
| Molar Refractivity | 69.21650000000004 | RDKit |
