4-(2,4-dioxoimidazolidin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}benzamide

• ChemBase ID: 392170
• Molecular Formular: C22H23FN4O3
• Molecular Mass: 410.4414232
• Monoisotopic Mass: 410.17541884
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H23FN4O3/c23-19-6-2-1-4-16(19)12-26-11-3-5-17(13-26)24-21(29)15-7-9-18(10-8-15)27-14-20(28)25-22(27)30/h1-2,4,6-10,17H,3,5,11-14H2,(H,24,29)(H,25,28,30)
• InChIKey: ZMWVFCBIRRLIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}benzamide
• Synonyms: 4-(2,4-dioxo-1-imidazolidinyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.06954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22079627
• LogD (pH = 7.4): 1.6606206
• Log P: 1.7664746
• Molar Refractivity: 109.7548 cm^3
• Polarizability: 41.50215 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.87
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5