Metabolite N-desmethyl prochlorperazine
- Name
- N-desmethyl prochlorperazine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- N01H72E9FG
- CAS number
- Not Available
- Weight
- Average: 359.92
Monoisotopic: 359.1222966 - Chemical Formula
- C19H22ClN3S
- InChI Key
- ZWIQAXTYRCAVFE-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H22ClN3S/c20-15-6-7-19-17(14-15)23(16-4-1-2-5-18(16)24-19)11-3-10-22-12-8-21-9-13-22/h1-2,4-7,14,21H,3,8-13H2
- IUPAC Name
- 2-chloro-10-[3-(piperazin-1-yl)propyl]-10H-phenothiazine
- SMILES
- ClC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCNCC2)C=C1
- Reactions
- Prochlorperazine N-desmethyl prochlorperazine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.02415 predictedDeepCCS 1.0 (2019) [M-H]- 179.46489 predictedDeepCCS 1.0 (2019) [M-H]- 181.02415 predictedDeepCCS 1.0 (2019) [M-H]- 179.46489 predictedDeepCCS 1.0 (2019) [M+H]+ 182.86508 predictedDeepCCS 1.0 (2019) [M+H]+ 181.82288 predictedDeepCCS 1.0 (2019) [M+H]+ 182.86508 predictedDeepCCS 1.0 (2019) [M+H]+ 181.82288 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.73195 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.91602 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.73195 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.91602 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0251045
- Predicted Properties
Property Value Source Water Solubility 0.0114 mg/mL ALOGPS logP 3.91 ALOGPS logP 4 Chemaxon logS -4.5 ALOGPS pKa (Strongest Basic) 9.23 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 18.51 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 104.51 m3·mol-1 Chemaxon Polarizability 39.63 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon