1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(thiophen-2-ylmethyl)piperazine

• ChemBase ID: 864131
• Molecular Formular: C21H25FN2OS
• Molecular Mass: 372.4994032
• Monoisotopic Mass: 372.16716265
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCN(Cc2sccc2)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1(C)C)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H25FN2OS/c1-20(2)15-21(20,17-7-3-4-8-18(17)22)19(25)24-11-9-23(10-12-24)14-16-6-5-13-26-16/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: MTCZBFKTIHAOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(thiophen-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(thiophen-2-ylmethyl)piperazine
• Synonyms: 1-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-4-(2-thienylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7895856
• LogD (pH = 7.4): 4.005145
• Log P: 4.1009207
• Molar Refractivity: 103.0472 cm^3
• Polarizability: 39.759308 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.9
• LOG S: -5.25
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4