2-(4-{4-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 509564
• Molecular Formular: C21H22FN5O3
• Molecular Mass: 411.4294832
• Monoisotopic Mass: 411.17066781
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2c(C(=O)N)cccn2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccc(cc1)F)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H22FN5O3/c22-15-5-3-13(4-6-15)12-21(19(29)25-20(30)26-21)14-7-10-27(11-8-14)18-16(17(23)28)2-1-9-24-18/h1-6,9,14H,7-8,10-12H2,(H2,23,28)(H2,25,26,29,30)
• InChIKey: NICNYTUNLOCZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(4-{4-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)pyridine-3-carboxamide
• Synonyms: 2-{4-[4-(4-fluorobenzyl)-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4495792
• LogD (pH = 7.4): 1.5957255
• Log P: 1.5994825
• Molar Refractivity: 108.3427 cm^3
• Polarizability: 40.291065 Å^3
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.23
• LOG S: -3.25
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 5