3-[(4-fluorophenyl)methyl]-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 358010
• Molecular Formular: C26H25FN4O4
• Molecular Mass: 476.4995032
• Monoisotopic Mass: 476.18598352
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2c(cco2)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)c1occc1C)c1cccnc1
• InChI: InChI=1S/C26H25FN4O4/c1-17-10-14-35-22(17)23(32)30-12-8-19(9-13-30)26(20-3-2-11-28-15-20)24(33)31(25(34)29-26)16-18-4-6-21(27)7-5-18/h2-7,10-11,14-15,19H,8-9,12-13,16H2,1H3,(H,29,34)
• InChIKey: IAHWCZGPDHLNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• Synonyms: 3-(4-fluorobenzyl)-5-[1-(3-methyl-2-furoyl)-4-piperidinyl]-5-(3-pyridinyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.939231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5202105
• LogD (pH = 7.4): 2.575466
• Log P: 2.5774891
• Molar Refractivity: 125.5804 cm^3
• Polarizability: 47.353798 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -6.39
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 5