Metabolite P-95
- Name
- P-95
- Description
- Not Available
- Structure
Structure for P-95
- Synonyms
- 4-(3-(4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL)PROPOXY)-3-METHOXYBENZOIC ACID / BENZOIC ACID, 4-(3-(4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL)PROPOXY)-3-METHOXY- / ILOPERIDONE METABOLITE P95
- External IDs
- P 95 / P 95-12113 / P-95 / P-95-12113 / P95 / P95-12113
- UNII
- DV65CD1JA2
- CAS number
- 475110-48-6
- Weight
- Average: 428.46
Monoisotopic: 428.174750076 - Chemical Formula
- C23H25FN2O5
- InChI Key
- AXUKEZOJOPXXTB-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H25FN2O5/c1-29-21-13-16(23(27)28)3-6-19(21)30-12-2-9-26-10-7-15(8-11-26)22-18-5-4-17(24)14-20(18)31-25-22/h3-6,13-15H,2,7-12H2,1H3,(H,27,28)
- IUPAC Name
- 4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxybenzoic acid
- SMILES
- COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 29790258
- ZINC
- ZINC000077301176
- Predicted Properties
Property Value Source logP 0.59 Chemaxon pKa (Strongest Acidic) 4.07 Chemaxon pKa (Strongest Basic) 8.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 85.03 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 113.5 m3·mol-1 Chemaxon Polarizability 45.49 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon