3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 620540
• Molecular Formular: C29H32FN3O3
• Molecular Mass: 489.5810832
• Monoisotopic Mass: 489.24277012
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(CC1)C/C=C/c1c(OC)cccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C29H32FN3O3/c1-3-4-17-33-27(34)29(31-28(33)35,21-22-9-7-12-25(30)20-22)24-14-18-32(19-15-24)16-8-11-23-10-5-6-13-26(23)36-2/h5-13,20,24H,14-19,21H2,1-2H3,(H,31,35)/b11-8+
• InChIKey: GGRYZQTUSZHEIZ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-(3-fluorobenzyl)-5-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.74372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.438794
• LogD (pH = 7.4): 4.206737
• Log P: 4.9458437
• Molar Refractivity: 139.9813 cm^3
• Polarizability: 52.78 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -6.5
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8