Metabolite 4-(4-tert-butylphenyl)-4-oxobutanal
- Name
- 4-(4-tert-butylphenyl)-4-oxobutanal
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Z2QV6QD5VV
- CAS number
- Not Available
- Weight
- Average: 267.372
Monoisotopic: 267.1623143 - Chemical Formula
- C18H21NO
- InChI Key
- OQAOREVBRZVXDS-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H21NO/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)20-17-11-13-19-14-12-17/h1-10,17-19H,11-14H2
- IUPAC Name
- 4-(diphenylmethoxy)piperidine
- SMILES
- C1CC(CCN1)OC(C1=CC=CC=C1)C1=CC=CC=C1
- Reactions
- Ebastine 4-(4-tert-butylphenyl)-4-oxobutanal and Deslakylebastine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.638116 predictedDarkChem Lite v0.1.0 [M-H]- 159.51094 predictedDeepCCS 1.0 (2019) [M+H]+ 175.306516 predictedDarkChem Lite v0.1.0 [M+H]+ 161.86894 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.973416 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.9621 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 2285282
- ZINC
- ZINC000022056059
- Predicted Properties
Property Value Source Water Solubility 0.00243 mg/mL ALOGPS logP 3.66 ALOGPS logP 3.28 Chemaxon logS -5 ALOGPS pKa (Strongest Basic) 10.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 21.26 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 82.06 m3·mol-1 Chemaxon Polarizability 30.7 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon