3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(4-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 477694
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C26H31N3O4/c1-3-26(21-10-12-28(13-11-21)15-19-6-4-18(2)5-7-19)24(30)29(25(31)27-26)16-20-8-9-22-23(14-20)33-17-32-22/h4-9,14,21H,3,10-13,15-17H2,1-2H3,(H,27,31)
• InChIKey: CYGLICORLOKYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(4-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(4-methylphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(4-methylbenzyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.338675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.96290326
• LogD (pH = 7.4): 2.6568131
• Log P: 4.013708
• Molar Refractivity: 125.2278 cm^3
• Polarizability: 48.73241 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.18
• LOG S: -4.49
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5