Metabolite 4-Fluoro-2- hydroxycisapride
- Name
- 4-Fluoro-2- hydroxycisapride
- Description
- Not Available
- Structure
Structure for 4-Fluoro-2- hydroxycisapride
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 481.95
Monoisotopic: 481.1779769 - Chemical Formula
- C23H29ClFN3O5
- InChI Key
- FNNZAZYOQRBQAC-PGRDOPGGSA-N
- InChI
- InChI=1S/C23H29ClFN3O5/c1-31-21-12-17(26)16(24)11-15(21)23(30)27-18-6-8-28(13-22(18)32-2)7-3-9-33-20-5-4-14(25)10-19(20)29/h4-5,10-12,18,22,29H,3,6-9,13,26H2,1-2H3,(H,27,30)/t18-,22+/m0/s1
- IUPAC Name
- 4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluoro-2-hydroxyphenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
- SMILES
- [H]N([H])C1=C(Cl)C([H])=C(C(=O)N([H])[C@@]2([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])OC3=C(O)C([H])=C(F)C([H])=C3[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.66475 predictedDeepCCS 1.0 (2019) [M+H]+ 199.36775 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.52461 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0278 mg/mL ALOGPS logP 2.59 ALOGPS logP 1.8 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 9.03 Chemaxon pKa (Strongest Basic) 8.07 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 106.28 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 124.92 m3·mol-1 Chemaxon Polarizability 48.89 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon