1-[(3-fluorophenyl)methyl]-4-(2-methyl-1,3-thiazole-5-carbonyl)piperazine

• ChemBase ID: 682828
• Molecular Formular: C16H18FN3OS
• Molecular Mass: 319.3970232
• Monoisotopic Mass: 319.11546143
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)sc(nc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C16H18FN3OS/c1-12-18-10-15(22-12)16(21)20-7-5-19(6-8-20)11-13-3-2-4-14(17)9-13/h2-4,9-10H,5-8,11H2,1H3
• InChIKey: VTHSIMPVOFTBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-(2-methyl-1,3-thiazole-5-carbonyl)piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-(2-methyl-1,3-thiazole-5-carbonyl)piperazine
• Synonyms: 1-(3-fluorobenzyl)-4-[(2-methyl-1,3-thiazol-5-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5087125
• LogD (pH = 7.4): 1.8919115
• Log P: 1.8998299
• Molar Refractivity: 85.2421 cm^3
• Polarizability: 32.01263 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.82
• LOG S: -2.23
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3