Metabolite 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
- Name
- 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 53TAT94YDS
- CAS number
- Not Available
- Weight
- Average: 251.712
Monoisotopic: 251.082539792 - Chemical Formula
- C12H14ClN3O
- InChI Key
- DOAYWDKFDPSTSV-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)
- IUPAC Name
- 5-chloro-1-(piperidin-4-yl)-1H-1,3-benzodiazol-2-ol
- SMILES
- OC1=NC2=C(C=CC(Cl)=C2)N1C1CCNCC1
- Reactions
- Domperidone 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 155.5920673 predictedDarkChem Lite v0.1.0 [M-H]- 150.24269 predictedDeepCCS 1.0 (2019) [M+H]+ 156.0683673 predictedDarkChem Lite v0.1.0 [M+H]+ 152.63826 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.7911673 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.57599 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061025
- ChemSpider
- 94440
- ChEBI
- 196094
- ChEMBL
- CHEMBL3189082
- ZINC
- ZINC000005019445
- Predicted Properties
Property Value Source Water Solubility 0.657 mg/mL ALOGPS logP 2.05 ALOGPS logP 2.11 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 12.73 Chemaxon pKa (Strongest Basic) 10.06 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 50.08 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 66.28 m3·mol-1 Chemaxon Polarizability 26.18 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 No Chemaxon