Metabolite 4-(4-chlorophenyl)-4-hydroxypiperidine
- Name
- 4-(4-chlorophenyl)-4-hydroxypiperidine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- UND92FKS0W
- CAS number
- Not Available
- Weight
- Average: 211.688
Monoisotopic: 211.076391782 - Chemical Formula
- C11H14ClNO
- InChI Key
- LZAYOZUFUAMFLD-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2
- IUPAC Name
- 4-(4-chlorophenyl)piperidin-4-ol
- SMILES
- OC1(CCNCC1)C1=CC=C(Cl)C=C1
- Reactions
- Haloperidol 4-(4-chlorophenyl)-4-hydroxypiperidine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 143.3594083 predictedDarkChem Lite v0.1.0 [M-H]- 140.66653 predictedDeepCCS 1.0 (2019) [M+H]+ 143.9742083 predictedDarkChem Lite v0.1.0 [M+H]+ 143.51889 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.5835083 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.3621 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060902
- ChemSpider
- 35086
- BindingDB
- 50021772
- ChEBI
- 169225
- ChEMBL
- CHEMBL3298755
- ZINC
- ZINC000000132448
- PDBe Ligand
- WD5
- Predicted Properties
Property Value Source Water Solubility 1.26 mg/mL ALOGPS logP 1.82 ALOGPS logP 1.38 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 13.97 Chemaxon pKa (Strongest Basic) 9.39 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 1 Chemaxon Refractivity 57.72 m3·mol-1 Chemaxon Polarizability 22.22 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon