3-(4-fluorophenyl)-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazin-2-one

• ChemBase ID: 512826
• Molecular Formular: C18H20FN3O2S
• Molecular Mass: 361.4337032
• Monoisotopic Mass: 361.12602612
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)sc(nc1C)C(C)C
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H20FN3O2S/c1-10(2)17-21-11(3)15(25-17)18(24)22-9-8-20-16(23)14(22)12-4-6-13(19)7-5-12/h4-7,10,14H,8-9H2,1-3H3,(H,20,23)
• InChIKey: BZIDWUMWOGWHQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
• Synonyms: 3-(4-fluorophenyl)-4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.954076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3626974
• LogD (pH = 7.4): 2.3627489
• Log P: 2.3627505
• Molar Refractivity: 93.5647 cm^3
• Polarizability: 35.340412 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.43
• LOG S: -2.2
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3