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Molecule
Pipamperone
CAS: 1893-33-0 · C21H30FN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1893-33-0
- Molecular Formula
- C21H30FN3O2
- Molecular Mass
- 375.49 g/mol
Identifiers
CAS Registry Number
1893-33-0
SMILES
N=C(O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChI Key
AXKPFOAXAHJUAG-UHFFFAOYSA-N
InChI
InChI=1S/C21H30FN3O2/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)
Names and Synonyms
- Pipamperone Common Name
- [1,4′-Bipiperidine]-4′-carboxamide, 1′-[4-(4-fluorophenyl)-4-oxobutyl]- Synonym
- [1,4′-Bipiperidine]-4′-carboxamide, 1′-[3-(p-fluorobenzoyl)propyl]- Synonym
- 1′-[4-(4-Fluorophenyl)-4-oxobutyl][1,4′-bipiperidine]-4′-carboxamide Synonym
- R 3345 Synonym
- Dipiperone Synonym
- 1′-[3-(p-Fluorobenzoyl)propyl][1,4′-bipiperidine]-4′-carboxamide Synonym
- 4′-Fluoro-4-[4-N-piperidino-4-carbamidopiperidino]butyrophenone Synonym
- Dipiperon Synonym
- Floropipamide Synonym
- Pipamperone Synonym
- 1-(p-Fluorophenyl)-4-(4-piperidino-4-carbamoylpiperidino)-1-butanone Synonym
- 4′-Fluoro-4-{N-[4-(N-piperidino)-4-carbamido]piperidino}butyrophenone Synonym
- Dipiperal Synonym
- McN-JR 3345 Synonym
- 1-[4-(4-Fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.49 g/mol | CAS Common Chemistry |
| 375.48800000000006 g/mol | RDKit | |
| 375.488 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1(N2CCCCC2)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H30FN3O2/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) | CAS Common Chemistry |
| InChI Key | InChIKey=AXKPFOAXAHJUAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.5-126.0 °C | CAS Common Chemistry |
| Name | Pipamperone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.63 Ų | RDKit |
| LogP | 3.644370000000003 | RDKit |
| 3.6444 | RDKit | |
| Molar Refractivity | 104.14900000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.619 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 375.23220541999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 375.49 g/mol. Edit any field — others recompute live.
