3-ethyl-4-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)piperazin-2-one

• ChemBase ID: 668744
• Molecular Formular: C20H27FN4O3S
• Molecular Mass: 422.5167832
• Monoisotopic Mass: 422.17878996
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(C(=O)NCC1)CC)Cc1c(F)cccc1
• Canonical SMILES: CCC1C(=O)NCCN1Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C
• InChI: InChI=1S/C20H27FN4O3S/c1-4-18-19(26)22-9-10-24(18)13-16-11-23-20(29(27,28)14(2)3)25(16)12-15-7-5-6-8-17(15)21/h5-8,11,14,18H,4,9-10,12-13H2,1-3H3,(H,22,26)
• InChIKey: KGBHRVZLIAUUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)piperazin-2-one
• IUPAC Traditional name: 3-ethyl-4-({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)piperazin-2-one
• Synonyms: 3-ethyl-4-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.837128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2217789
• LogD (pH = 7.4): 2.223796
• Log P: 2.2238233
• Molar Refractivity: 109.4894 cm^3
• Polarizability: 42.790157 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.93
• LOG S: -0.93
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5