5-[(4-fluorophenyl)methyl]-5-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 856730
• Molecular Formular: C19H25FN4O4S
• Molecular Mass: 424.4896032
• Monoisotopic Mass: 424.15805452
• SMILES: S(=O)(=O)(N1CCC(C2(C(=O)NC(=O)N2)Cc2ccc(F)cc2)CC1)N1CCCC1
• Canonical SMILES: O=C1NC(=O)NC1(Cc1ccc(cc1)F)C1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H25FN4O4S/c20-16-5-3-14(4-6-16)13-19(17(25)21-18(26)22-19)15-7-11-24(12-8-15)29(27,28)23-9-1-2-10-23/h3-6,15H,1-2,7-13H2,(H2,21,22,25,26)
• InChIKey: GAEGIIYMXQCRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methyl]-5-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(4-fluorophenyl)methyl]-5-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 5-(4-fluorobenzyl)-5-[1-(pyrrolidin-1-ylsulfonyl)piperidin-4-yl]imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.874699
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59994626
• LogD (pH = 7.4): 0.5985285
• Log P: 0.5999652
• Molar Refractivity: 104.5905 cm^3
• Polarizability: 41.135128 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -3.78
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3