Metabolite Prucalopride N-oxide
- Name
- Prucalopride N-oxide
- Description
- Not Available
- Structure
Structure for Prucalopride N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 383.87
Monoisotopic: 383.161184 - Chemical Formula
- C18H26ClN3O4
- InChI Key
- VKWUQAJGGOCYTI-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H26ClN3O4/c1-25-9-2-6-22(24)7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-26-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)
- IUPAC Name
- 4-(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-amido)-1-(3-methoxypropyl)piperidin-1-ium-1-olate
- SMILES
- COCCC[N+]1([O-])CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.46913 predictedDeepCCS 1.0 (2019) [M+H]+ 195.88795 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.04913 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8369532
- ZINC
- ZINC000136513455
- Predicted Properties
Property Value Source Water Solubility 0.0285 mg/mL ALOGPS logP 0.47 ALOGPS logP -0.38 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 14.64 Chemaxon pKa (Strongest Basic) 4.05 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 96.64 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 102.72 m3·mol-1 Chemaxon Polarizability 39.97 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