Metabolite 6-Hydroxyastemizole
- Name
- 6-Hydroxyastemizole
- Description
- Not Available
- Structure
Structure for 6-Hydroxyastemizole
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 474.58
Monoisotopic: 474.243104417 - Chemical Formula
- C28H31FN4O2
- InChI Key
- GJJYAIIDIMCSIM-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H31FN4O2/c1-35-25-9-4-20(5-10-25)12-15-32-16-13-23(14-17-32)30-28-31-26-11-8-24(34)18-27(26)33(28)19-21-2-6-22(29)7-3-21/h2-11,18,23,34H,12-17,19H2,1H3,(H,30,31)
- IUPAC Name
- 1-[(4-fluorophenyl)methyl]-2-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}amino)-1H-1,3-benzodiazol-6-ol
- SMILES
- [H]N(C1=NC2=C([H])C([H])=C(O)C([H])=C2N1C([H])([H])C1=C([H])C([H])=C(F)C([H])=C1[H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])([H])C1([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.67462 predictedDeepCCS 1.0 (2019) [M+H]+ 200.34117 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.498 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8203442
- Predicted Properties
Property Value Source Water Solubility 0.00508 mg/mL ALOGPS logP 4.47 ALOGPS logP 4.74 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 9.45 Chemaxon pKa (Strongest Basic) 8.64 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 62.55 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 137.62 m3·mol-1 Chemaxon Polarizability 52.08 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon