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

• ChemBase ID: 374479
• Molecular Formular: C29H31FN4O2
• Molecular Mass: 486.5804432
• Monoisotopic Mass: 486.24310447
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c([nH]c3c2cccc3)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C29H31FN4O2/c1-3-4-14-34-27(35)29(32-28(34)36,18-21-8-7-9-23(30)17-21)22-12-15-33(16-13-22)19-25-20(2)31-26-11-6-5-10-24(25)26/h5-11,17,22,31H,12-16,18-19H2,1-2H3,(H,32,36)
• InChIKey: GSYDWRILTZXNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.965729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4531919
• LogD (pH = 7.4): 2.8548684
• Log P: 4.655285
• Molar Refractivity: 139.4357 cm^3
• Polarizability: 53.701847 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.05
• LOG S: -6.33
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 7