3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 335412
• Molecular Formular: C29H31FN4O2
• Molecular Mass: 486.5804432
• Monoisotopic Mass: 486.24310447
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2cn(c3c2cccc3)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C29H31FN4O2/c1-3-4-14-34-27(35)29(31-28(34)36,18-21-8-7-9-24(30)17-21)23-12-15-33(16-13-23)20-22-19-32(2)26-11-6-5-10-25(22)26/h5-11,17,19,23H,12-16,18,20H2,1-2H3,(H,31,36)
• InChIKey: AHPRGAGZDWTJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[(1-methylindol-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-(3-fluorobenzyl)-5-{1-[(1-methyl-1H-indol-3-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.858555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5372175
• LogD (pH = 7.4): 3.0412235
• Log P: 4.694179
• Molar Refractivity: 139.1827 cm^3
• Polarizability: 53.70033 Å^3
• Polar Surface Area: 57.58 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: 4.07
• LOG S: -6.58
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 7