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

• ChemBase ID: 340200
• Molecular Formular: C22H24F3N3O2S
• Molecular Mass: 451.5050696
• Monoisotopic Mass: 451.15413268
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O2S/c1-21(19(29)28(20(30)26-21)13-16-7-10-31-14-16)17-5-8-27(9-6-17)12-15-3-2-4-18(11-15)22(23,24)25/h2-4,7,10-11,14,17H,5-6,8-9,12-13H2,1H3,(H,26,30)
• InChIKey: QOLBQEASAZAOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.387079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7448095
• LogD (pH = 7.4): 3.4733932
• Log P: 4.012821
• Molar Refractivity: 112.9752 cm^3
• Polarizability: 42.412228 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.11
• LOG S: -6.12
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5