Metabolite MDL 4829 (Azacyclonol)
- Name
- MDL 4829 (Azacyclonol)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2MMR990PEM
- CAS number
- Not Available
- Weight
- Average: 267.372
Monoisotopic: 267.1623143 - Chemical Formula
- C18H21NO
- InChI Key
- ZMISODWVFHHWNR-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2
- IUPAC Name
- diphenyl(piperidin-4-yl)methanol
- SMILES
- OC(C1CCNCC1)(C1=CC=CC=C1)C1=CC=CC=C1
- Reactions
- Fexofenadine MDL 4829 (Azacyclonol)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.310916 predictedDarkChem Lite v0.1.0 [M-H]- 160.68819 predictedDeepCCS 1.0 (2019) [M+H]+ 174.435616 predictedDarkChem Lite v0.1.0 [M+H]+ 163.04619 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.067916 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.13933 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 14952
- BindingDB
- 50017724
- ChEBI
- 93706
- ChEMBL
- CHEMBL127508
- ZINC
- ZINC000012375998
- Predicted Properties
Property Value Source Water Solubility 0.0241 mg/mL ALOGPS logP 3.36 ALOGPS logP 2.88 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 13.22 Chemaxon pKa (Strongest Basic) 10.04 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 32.26 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 82.22 m3·mol-1 Chemaxon Polarizability 30.59 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