5-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 356564
• Molecular Formular: C22H31N3O3S
• Molecular Mass: 417.56484
• Monoisotopic Mass: 417.20861287
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2CCC2)CC1)CC(C)C)Cc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)Cc1cccs1)C1CCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C22H31N3O3S/c1-15(2)13-22(17-8-10-24(11-9-17)19(26)16-5-3-6-16)20(27)25(21(28)23-22)14-18-7-4-12-29-18/h4,7,12,15-17H,3,5-6,8-11,13-14H2,1-2H3,(H,23,28)
• InChIKey: GRMBSPQZWQTQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(cyclobutylcarbonyl)-4-piperidinyl]-5-isobutyl-3-(2-thienylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.546319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2483077
• LogD (pH = 7.4): 3.248278
• Log P: 3.2483084
• Molar Refractivity: 112.118 cm^3
• Polarizability: 43.603943 Å^3
• Polar Surface Area: 69.72 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: 2.41
• LOG S: -4.99
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5