3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

• ChemBase ID: 351566
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC2CCCC2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C25H33N3O5/c1-2-25(19-9-11-27(12-10-19)22(29)14-17-5-3-4-6-17)23(30)28(24(31)26-25)15-18-7-8-20-21(13-18)33-16-32-20/h7-8,13,17,19H,2-6,9-12,14-16H2,1H3,(H,26,31)
• InChIKey: HYIUQMSTAFKEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(cyclopentylacetyl)-4-piperidinyl]-5-ethyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.194147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8602414
• LogD (pH = 7.4): 2.860174
• Log P: 2.860243
• Molar Refractivity: 121.0215 cm^3
• Polarizability: 47.421272 Å^3
• Polar Surface Area: 88.18 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: 2.58
• LOG S: -4.86
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5