Back to Search
Piperazine, 1-[Bis(4-Fluorophenyl)Methyl]-4-[(2,3,4-Trimethoxyphenyl)Methyl]-, Hydrochloride (1:2)
CAS: 101477-54-7 | C27H32Cl2F2N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101477-54-7
Molecular Formula:
C27H32Cl2F2N2O3
Molecular Mass:
541.47 g/mol
Names and Synonyms:
Piperazine, 1-[Bis(4-Fluorophenyl)Methyl]-4-[(2,3,4-Trimethoxyphenyl)Methyl]-, Hydrochloride (1:2)
Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]-, hydrochloride (1:2)
Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]-, dihydrochloride
KB 2796
Lomerizine dihydrochloride
Lomerizine hydrochloride
Identifiers:
SMILES:
COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC.Cl.Cl
InChI:
InChI=1S/C27H30F2N2O3.2ClH/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20;;/h4-13,25H,14-18H2,1-3H3;2*1H
Key Properties
Melting Point
214-218 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 541.47 g/mol | CAS Common Chemistry |
| 541.4660000000003 g/mol | RDKit | |
| 540.1758046839999 g/mol | RDKit | |
| Canonical SMILES | Cl.FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)N3CCN(CC4=CC=C(OC)C(OC)=C4OC)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30F2N2O3.2ClH/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20;;/h4-13,25H,14-18H2,1-3H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=LOGVKVSFYBBUAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-218 °C (decomp) | CAS Common Chemistry |
| Name | Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 34.17 Ų | RDKit |
| LogP | 5.741400000000008 | RDKit |
| Molar Refractivity | 142.0869999999999 | RDKit |
