1-[(3-fluorophenyl)methyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine

• ChemBase ID: 757335
• Molecular Formular: C15H18FN3S
• Molecular Mass: 291.3869232
• Monoisotopic Mass: 291.12054681
• SMILES: c1(nc(cs1)C)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1scc(n1)C
• InChI: InChI=1S/C15H18FN3S/c1-12-11-20-15(17-12)19-7-5-18(6-8-19)10-13-3-2-4-14(16)9-13/h2-4,9,11H,5-8,10H2,1H3
• InChIKey: XQJOZOXIISWPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine
• Synonyms: 1-(3-fluorobenzyl)-4-(4-methyl-1,3-thiazol-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.899451
• LogD (pH = 7.4): 3.1611934
• Log P: 3.2699974
• Molar Refractivity: 80.6389 cm^3
• Polarizability: 30.254654 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.24
• LOG S: -3.7
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3