2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 739259
• Molecular Formular: C17H21FN4O2S
• Molecular Mass: 364.4376432
• Monoisotopic Mass: 364.13692515
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1scc(n1)C(=O)N
• InChI: InChI=1S/C17H21FN4O2S/c18-14-4-2-1-3-12(14)9-21-6-7-22(10-13(21)5-8-23)17-20-15(11-25-17)16(19)24/h1-4,11,13,23H,5-10H2,(H2,19,24)
• InChIKey: KTEBNBXWUFDWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.205538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6869011
• LogD (pH = 7.4): 1.7428665
• Log P: 1.8047425
• Molar Refractivity: 95.5817 cm^3
• Polarizability: 35.731342 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.21
• LOG S: -2.99
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6