Metabolite 3-Fluoro-4-hydroxycisapride
- Name
- 3-Fluoro-4-hydroxycisapride
- Description
- Not Available
- Structure
Structure for 3-Fluoro-4-hydroxycisapride
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 481.95
Monoisotopic: 481.1779769 - Chemical Formula
- C23H29ClFN3O5
- InChI Key
- JXFYESHHMRUHOT-SIKLNZKXSA-N
- InChI
- InChI=1S/C23H29ClFN3O5/c1-31-21-12-18(26)16(24)11-15(21)23(30)27-19-6-8-28(13-22(19)32-2)7-3-9-33-14-4-5-20(29)17(25)10-14/h4-5,10-12,19,22,29H,3,6-9,13,26H2,1-2H3,(H,27,30)/t19-,22+/m0/s1
- IUPAC Name
- 4-amino-5-chloro-N-[(3R,4S)-1-[3-(3-fluoro-4-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([H])C(F)=C(O)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]- 195.60512 predictedDeepCCS 1.0 (2019) [M+H]+ 197.28624 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.44308 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0238 mg/mL ALOGPS logP 2.6 ALOGPS logP 1.75 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 8.95 Chemaxon pKa (Strongest Basic) 8.12 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 49.09 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