3-(3-fluorophenyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-2-one

• ChemBase ID: 762226
• Molecular Formular: C17H18FN3O2S
• Molecular Mass: 347.4071232
• Monoisotopic Mass: 347.11037605
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C17H18FN3O2S/c1-2-4-14-20-13(10-24-14)17(23)21-8-7-19-16(22)15(21)11-5-3-6-12(18)9-11/h3,5-6,9-10,15H,2,4,7-8H2,1H3,(H,19,22)
• InChIKey: NYRNJNFWPRPDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.694999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3863716
• LogD (pH = 7.4): 2.3863719
• Log P: 2.3863738
• Molar Refractivity: 88.8436 cm^3
• Polarizability: 33.58863 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.15
• LOG S: -3.17
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4