Metabolite M3 (piperaquine)
- Name
- M3 (piperaquine)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 551.52
Monoisotopic: 550.2014651 - Chemical Formula
- C29H32Cl2N6O
- InChI Key
- ORNJXSATIRFWHH-UHFFFAOYSA-N
- InChI
- InChI=1S/C29H32Cl2N6O/c30-21-2-4-23-25(18-21)32-8-6-27(23)35-14-12-34(13-15-35)10-1-11-36-16-17-37(20-29(36)38)28-7-9-33-26-19-22(31)3-5-24(26)28/h2-9,18-19,29,38H,1,10-17,20H2
- IUPAC Name
- 4-(7-chloroquinolin-4-yl)-1-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-2-ol
- SMILES
- OC1CN(CCN1CCCN1CCN(CC1)C1=CC=NC2=C1C=CC(Cl)=C2)C1=CC=NC2=C1C=CC(Cl)=C2
- Reactions
- Piperaquine M3 (piperaquine)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 210.45842 predictedDeepCCS 1.0 (2019) [M+H]+ 212.85399 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.59119 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0408 mg/mL ALOGPS logP 4.71 ALOGPS logP 4.9 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 13.21 Chemaxon pKa (Strongest Basic) 8.11 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.97 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 154.45 m3·mol-1 Chemaxon Polarizability 60.24 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon