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Molecule
Piperazine, 1-[Bis(4-Fluorophenyl)Methyl]-4-[(2,3,4-Trimethoxyphenyl)Methyl]-, Hydrochloride (1:2)
CAS: 101477-54-7 · C27H32Cl2F2N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101477-54-7
- Molecular Formula
- C27H32Cl2F2N2O3
- Molecular Mass
- 541.47 g/mol
Identifiers
CAS Registry Number
101477-54-7
SMILES
COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC.Cl.Cl
InChI Key
LOGVKVSFYBBUAJ-UHFFFAOYSA-N
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
Names and Synonyms
- Piperazine, 1-[Bis(4-Fluorophenyl)Methyl]-4-[(2,3,4-Trimethoxyphenyl)Methyl]-, Hydrochloride (1:2) Systematic Name
- Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]-, hydrochloride (1:2) Synonym
- Piperazine, 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]-, dihydrochloride Synonym
- KB 2796 Synonym
- Lomerizine dihydrochloride Synonym
- Lomerizine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 541.47 g/mol | CAS Common Chemistry |
| 541.4660000000003 g/mol | RDKit | |
| 541.466 g/mol | RDKit | |
| 541.46 g/mol | chempirical lib | |
| 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 |
| 33.71 Ų | chempirical lib | |
| LogP | 5.741400000000008 | RDKit |
| 5.7414 | RDKit | |
| Molar Refractivity | 142.0869999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 540.1758046839999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 541.47 g/mol. Edit any field — others recompute live.
