3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase ID: 328740
• Molecular Formular: C28H30FN3O3
• Molecular Mass: 475.5545032
• Monoisotopic Mass: 475.22712006
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C28H30FN3O3/c1-2-3-12-32-26(33)28(30-27(32)34,18-20-5-4-6-24(29)17-20)23-9-13-31(14-10-23)19-21-7-8-25-22(16-21)11-15-35-25/h4-8,16-17,23H,9-15,18-19H2,1H3,(H,30,34)
• InChIKey: PSFQESZEWSDEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-5-(3-fluorobenzyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.736715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5162356
• LogD (pH = 7.4): 3.2703176
• Log P: 4.3758163
• Molar Refractivity: 132.9723 cm^3
• Polarizability: 50.305313 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -5.89
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7