CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | Solid |
|---|---|
| Melting Point | 166.2 °C |
| Solubility | Practically insoluble in water and dilute acidic solutions |
| LogP | Lipophilic: partition coefficient (n-octanol/aqueous buffer pf pH 8.1): 5.66 |
| Dissociation Constants | pKa = 3.7 |
| Collision Cross Section | 248.8 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
COMPUTED DESCRIPTORS
| Molecular Weight | 705.6 g/mol |
|---|---|
| XLogP3 | 5.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 11 |
| Exact Mass | 704.2393071 g/mol |
| Monoisotopic Mass | 704.2393071 g/mol |
| Topological Polar Surface Area | 101 Ų |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Complexity | 1120 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-1,2,4-triazol-3-one is a member of piperazines.