Metabolite Flunarizine metabolite M1
- Name
- Flunarizine metabolite M1
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- JT57UD83SY
- CAS number
- Not Available
- Weight
- Average: 288.335
Monoisotopic: 288.143804996 - Chemical Formula
- C17H18F2N2
- InChI Key
- TTXIFFYPVGWLSE-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H18F2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2
- IUPAC Name
- 1-[bis(4-fluorophenyl)methyl]piperazine
- SMILES
- FC1=CC=C(C=C1)C(N1CCNCC1)C1=CC=C(F)C=C1
- Reactions
- Flunarizine Flunarizine metabolite M1
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.05501 predictedDeepCCS 1.0 (2019) [M+H]+ 170.41301 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.50615 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 134788
- ChEMBL
- CHEMBL3185776
- ZINC
- ZINC000019363656
- Predicted Properties
Property Value Source Water Solubility 0.0386 mg/mL ALOGPS logP 2.54 ALOGPS logP 3.45 Chemaxon logS -3.9 ALOGPS pKa (Strongest Basic) 9.21 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 3 Chemaxon Refractivity 80.07 m3·mol-1 Chemaxon Polarizability 29.55 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon