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Lomerizine
CAS: 101477-55-8 | C27H30F2N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101477-55-8
Molecular Formula:
C27H30F2N2O3
Molecular Mass:
468.54 g/mol
Names and Synonyms:
Lomerizine
Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]-
1-[Bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
Lomerizine
Identifiers:
SMILES:
COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
InChI:
InChI=1S/C27H30F2N2O3/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
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 | 468.54 g/mol | CAS Common Chemistry |
| 468.54400000000027 g/mol | RDKit | |
| 468.2224492599999 g/mol | RDKit | |
| 468.544 g/mol | RDKit | |
| Canonical SMILES | 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/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 | CAS Common Chemistry |
| InChI Key | InChIKey=JQSAYKKFZOSZGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lomerizine | CAS Common Chemistry |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Heavy Atom Count | 34 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 34.17 Ų | RDKit |
| 33.71 Ų | chempirical lib | |
| LogP | 4.897800000000005 | RDKit |
| 4.8978 | RDKit | |
| 5.58 | chempirical lib | |
| Molar Refractivity | 127.59100000000005 | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib |
