Metabolite m-chlorophenylpiperazine (m-CPP)
- Name
- m-chlorophenylpiperazine (m-CPP)
- Description
- Not Available
- Structure
Structure for m-chlorophenylpiperazine (m-CPP)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 196.677
Monoisotopic: 196.076726133 - Chemical Formula
- C10H13ClN2
- InChI Key
- VHFVKMTVMIZMIK-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
- IUPAC Name
- 1-(3-chlorophenyl)piperazine
- SMILES
- ClC1=CC(=CC=C1)N1CCNCC1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.0298187 predictedDarkChem Lite v0.1.0 [M-H]- 141.07988 predictedDeepCCS 1.0 (2019) [M-H]- 139.0298187 predictedDarkChem Lite v0.1.0 [M-H]- 139.0298187 predictedDarkChem Lite v0.1.0 [M-H]- 141.07988 predictedDeepCCS 1.0 (2019) [M-H]- 141.07988 predictedDeepCCS 1.0 (2019) [M+H]+ 139.8688187 predictedDarkChem Lite v0.1.0 [M+H]+ 143.43788 predictedDeepCCS 1.0 (2019) [M+H]+ 139.8688187 predictedDarkChem Lite v0.1.0 [M+H]+ 139.8688187 predictedDarkChem Lite v0.1.0 [M+H]+ 143.43788 predictedDeepCCS 1.0 (2019) [M+H]+ 143.43788 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.3331187 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.95717 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.3331187 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.3331187 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.95717 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.95717 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061008
- KEGG Compound
- C11738
- ChemSpider
- 1314
- BindingDB
- 50001915
- ChEBI
- 10588
- ChEMBL
- CHEMBL478
- ZINC
- ZINC000000004285
- Predicted Properties
Property Value Source Water Solubility 3.12 mg/mL ALOGPS logP 2.07 ALOGPS logP 2.15 Chemaxon logS -1.8 ALOGPS pKa (Strongest Basic) 8.87 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 15.27 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 56.05 m3·mol-1 Chemaxon Polarizability 20.87 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