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Paliperidone
CAS: 144598-75-4 | C23H27FN4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144598-75-4
Molecular Formula:
C23H27FN4O3
Molecular Mass:
426.49 g/mol
Names and Synonyms:
Paliperidone
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-
1,2-Benzisoxazole, 4H-pyrido[1,2-a]pyrimidin-4-one deriv.
3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
R 76477
9-Hydroxyrisperidone
Paliperidone
RO 76477
Invega
Identifiers:
SMILES:
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O
InChI:
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
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 | 426.49 g/mol | CAS Common Chemistry |
| 426.49200000000025 g/mol | RDKit | |
| 426.206718944 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=C(N=C2N1CCCC2O)C)CCN3CCC(C4=NOC=5C=C(F)C=CC54)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PMXMIIMHBWHSKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Paliperidone | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 84.39 Ų | RDKit |
| LogP | 3.081320000000002 | RDKit |
| Molar Refractivity | 113.51380000000005 | RDKit |
