Metabolite Desmethyl prucalopride
- Name
- Desmethyl prucalopride
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 353.85
Monoisotopic: 353.1506193 - Chemical Formula
- C17H24ClN3O3
- InChI Key
- WGPKFPITTNLUMI-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H24ClN3O3/c18-14-10-13(16-12(15(14)19)4-9-24-16)17(23)20-11-2-6-21(7-3-11)5-1-8-22/h10-11,22H,1-9,19H2,(H,20,23)
- IUPAC Name
- 4-amino-5-chloro-N-[1-(3-hydroxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
- SMILES
- NC1=C2CCOC2=C(C=C1Cl)C(=O)NC1CCN(CCCO)CC1
- Reactions
- Prucalopride Desmethyl prucalopride
- Desmethyl prucalopride Desmethyl prucalopride acid
- Prucalopride Desmethyl prucalopride
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.37392 predictedDeepCCS 1.0 (2019) [M+H]+ 177.73192 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.82507 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.672 mg/mL ALOGPS logP 1.59 ALOGPS logP 0.1 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 14.62 Chemaxon pKa (Strongest Basic) 8.68 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 87.82 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 95.92 m3·mol-1 Chemaxon Polarizability 37.48 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 No Chemaxon