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

• ChemBase ID: 379404
• Molecular Formular: C25H24FN5O3
• Molecular Mass: 461.4881632
• Monoisotopic Mass: 461.18631787
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H24FN5O3/c26-21-8-2-1-5-18(21)16-25(23(33)28-24(34)29-25)19-9-13-30(14-10-19)22(32)17-6-3-7-20(15-17)31-12-4-11-27-31/h1-8,11-12,15,19H,9-10,13-14,16H2,(H2,28,29,33,34)
• InChIKey: LRWZWVWUVQGGMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.96
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.91

JChem

• Molar Refractivity: 123.9126 cm^3
• Polarizability: 47.058315 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.610609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6477337
• LogD (pH = 7.4): 2.645188
• Log P: 2.647824