5-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 394724
• Molecular Formular: C21H24FN3O2S
• Molecular Mass: 401.4975632
• Monoisotopic Mass: 401.15732624
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(F)cc2)CC1)C)Cc1cscc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C21H24FN3O2S/c1-21(19(26)25(20(27)23-21)13-16-8-11-28-14-16)17-6-9-24(10-7-17)12-15-2-4-18(22)5-3-15/h2-5,8,11,14,17H,6-7,9-10,12-13H2,1H3,(H,23,27)
• InChIKey: GUPZVOWIGFAOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(4-fluorobenzyl)-4-piperidinyl]-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.395325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68521476
• LogD (pH = 7.4): 2.45855
• Log P: 3.2776747
• Molar Refractivity: 107.2179 cm^3
• Polarizability: 41.004047 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -5.0
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5