Metabolite Prucalopride hydroxylamine
- Name
- Prucalopride hydroxylamine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 383.87
Monoisotopic: 383.161184 - Chemical Formula
- C18H26ClN3O4
- InChI Key
- TVLVYRVBHSHFCG-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H26ClN3O4/c1-25-9-2-6-22-7-3-12(4-8-22)20-18(23)14-11-15(19)16(21-24)13-5-10-26-17(13)14/h11-12,21,24H,2-10H2,1H3,(H,20,23)
- IUPAC Name
- 5-chloro-4-(hydroxyamino)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
- SMILES
- COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(NO)C(Cl)=C1
- Reactions
- Prucalopride Prucalopride hydroxylamine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.01126 predictedDeepCCS 1.0 (2019) [M+H]+ 193.37997 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.15454 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.193 mg/mL ALOGPS logP 2.06 ALOGPS logP 1.08 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 11.3 Chemaxon pKa (Strongest Basic) 8.97 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.06 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 102.96 m3·mol-1 Chemaxon Polarizability 40.07 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