3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 386865
• Molecular Formular: C24H29N3O2S
• Molecular Mass: 423.57096
• Monoisotopic Mass: 423.19804818
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccs2)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C24H29N3O2S/c1-16-9-12-30-21(16)15-26-10-7-19(8-11-26)24(2)22(28)27(23(29)25-24)20-13-17-5-3-4-6-18(17)14-20/h3-6,9,12,19-20H,7-8,10-11,13-15H2,1-2H3,(H,25,29)
• InChIKey: WUQKOJUJTIPNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.713887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9196609
• LogD (pH = 7.4): 2.4618647
• Log P: 4.1691504
• Molar Refractivity: 119.5616 cm^3
• Polarizability: 46.025166 Å^3
• Polar Surface Area: 52.65 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: 3.65
• LOG S: -5.95
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4