Metabolite n-demethylated piperazine
- Name
- n-demethylated piperazine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 479.5762
Monoisotopic: 479.243358585 - Chemical Formula
- C28H29N7O
- InChI Key
- BQQYXPHRXIZMDM-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
- IUPAC Name
- N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide
- SMILES
- CC1=C(NC2=NC=CC(=N2)C2=CN=CC=C2)C=C(NC(=O)C2=CC=C(CN3CCNCC3)C=C2)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 256.2602689 predictedDarkChem Lite v0.1.0 [M-H]- 258.1885689 predictedDarkChem Lite v0.1.0 [M-H]- 257.0548689 predictedDarkChem Lite v0.1.0 [M-H]- 209.11006 predictedDeepCCS 1.0 (2019) [M+H]+ 256.7043689 predictedDarkChem Lite v0.1.0 [M+H]+ 257.2515689 predictedDarkChem Lite v0.1.0 [M+H]+ 257.8925689 predictedDarkChem Lite v0.1.0 [M+H]+ 211.5056 predictedDeepCCS 1.0 (2019) [M+Na]+ 256.3369689 predictedDarkChem Lite v0.1.0 [M+Na]+ 258.1897689 predictedDarkChem Lite v0.1.0 [M+Na]+ 256.7718689 predictedDarkChem Lite v0.1.0 [M+Na]+ 217.41815 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 169508
- Predicted Properties
Property Value Source Water Solubility 0.00665 mg/mL ALOGPS logP 3.16 ALOGPS logP 3.99 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 12.69 Chemaxon pKa (Strongest Basic) 9.23 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.07 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 143.63 m3·mol-1 Chemaxon Polarizability 53.39 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon