Metabolite Etoperidone M7
- Name
- Etoperidone M7
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 409.92
Monoisotopic: 409.1880675 - Chemical Formula
- C19H28ClN5O3
- InChI Key
- VQGBYHJGOFSWNB-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H28ClN5O3/c1-3-24-18(14(2)26)21-25(19(24)28)8-4-7-22-9-11-23(12-10-22)16-13-15(20)5-6-17(16)27/h5-6,13-14,26-27H,3-4,7-12H2,1-2H3
- IUPAC Name
- 1-{3-[4-(5-chloro-2-hydroxyphenyl)piperazin-1-yl]propyl}-4-ethyl-3-(1-hydroxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
- SMILES
- CCN1C(=O)N(CCCN2CCN(CC2)C2=C(O)C=CC(Cl)=C2)N=C1C(C)O
- Reactions
- Etoperidone Etoperidone M2
- Etoperidone M2 Oxo-etoperidone (M3)
- Oxo-etoperidone (M3) Etoperidone M16 and Etoperidone M17
- Etoperidone M2 Etoperidone M7 and Etoperidone M8
- Etoperidone M2 Etoperidone M9
- Etoperidone M2 Etoperidone M15
- Etoperidone M2 Oxo-etoperidone (M3)
- Etoperidone Etoperidone M2
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.01 predictedDeepCCS 1.0 (2019) [M+H]+ 191.42595 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.00883 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.07 mg/mL ALOGPS logP 1.56 ALOGPS logP 2.11 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 9.61 Chemaxon pKa (Strongest Basic) 6.81 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 82.85 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 110.12 m3·mol-1 Chemaxon Polarizability 44 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