Simetride
TL;DR: Simetride (CAS 154-82-5) is a chemical compound with molecular formula C28H38N2O6 and molecular weight 498.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
Also Known As: Simetride, Simetrida, Simetridum, Kyorin AP 2, Simetrid
| Molecular Formula | C28H38N2O6 |
|---|---|
| Molecular Weight | 498.27 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 77.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 12 |
| Exact Mass | 498.27298 |
| Heavy Atoms | 36 |
| Complexity | 612.0 |
Chemical Identifiers
| CAS Number | 154-82-5 |
|---|---|
| SMILES | CCCC1=CC(=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=C(C=C(C=C3)CCC)OC)OC |
| InChIKey | IMOLVSPMDGCLMB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Simetride (CAS 154-82-5), with molecular formula C28H38N2O6 and molecular weight 498.27 g/mol. IUPAC: 2-(2-methoxy-4-propylphenoxy)-1-[4-[2-(2-methoxy-4-propylphenoxy)acetyl]piperazin-1-yl]ethanone.
Chemical Property Profile of Simetride
Property Insights of Simetride
The XLogP value of 5.0 indicates that Simetride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Simetride. Following Lipinski's Rule of Five, Simetride has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Simetride?
The CAS number of Simetride is 154-82-5.
What is the molecular formula of Simetride?
The molecular formula of Simetride is C28H38N2O6.
What is the molecular weight of Simetride?
The molecular weight of Simetride is 498.27 g/mol.
Where can I buy Simetride?
You can request a quote for Simetride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Simetride?
Yes, KEHONG BIO provides custom synthesis services for Simetride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.