Pitofenone hydrochlorideProduct ingredient for Pitofenone
- Name
- Pitofenone hydrochloride
- Drug Entry
- Pitofenone
- Accession Number
- DBSALT003082
- Structure
Structure for Pitofenone hydrochloride (DBSALT003082)
- Synonyms
- Bulgarketone / Pitofenone HCl / Pitophenone HCl / Pitophenone hydrochloride
- External IDs
- 214-999-8
- UNII
- HE1ZA4ZBEX
- CAS Number
- 1248-42-6
- Weight
- Average: 403.9
Monoisotopic: 403.155036 - Chemical Formula
- C22H26ClNO4
- InChI Key
- ZRFIFDFEDPJBII-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H25NO4.ClH/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23;/h3-4,7-12H,2,5-6,13-16H2,1H3;1H
- IUPAC Name
- methyl 2-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}benzoate hydrochloride
- SMILES
- Cl.COC(=O)C1=CC=CC=C1C(=O)C1=CC=C(OCCN2CCCCC2)C=C1
- External Links
- ChemSpider
- 108095
- ChEMBL
- CHEMBL2359023
- Predicted Properties
Property Value Source Water Solubility 0.0128 mg/mL ALOGPS logP 3.94 ALOGPS logP 4.15 Chemaxon logS -4.5 ALOGPS pKa (Strongest Basic) 8.63 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 55.84 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 105.28 m3·mol-1 Chemaxon Polarizability 40.98 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon