N-(5-{[4-(4-benzyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide

• ChemBase ID: 600134
• Molecular Formular: C22H26N4O3S
• Molecular Mass: 426.53184
• Monoisotopic Mass: 426.17256171
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2sc(NC(=O)C)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C22H26N4O3S/c1-15(27)23-19-8-7-18(30-19)14-26-11-9-17(10-12-26)22(20(28)24-21(29)25-22)13-16-5-3-2-4-6-16/h2-8,17H,9-14H2,1H3,(H,23,27)(H2,24,25,28,29)
• InChIKey: OSIPQTQSQPWMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[4-(4-benzyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide
• IUPAC Traditional name: N-(5-{[4-(4-benzyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide
• Synonyms: N-(5-{[4-(4-benzyl-2,5-dioxo-4-imidazolidinyl)-1-piperidinyl]methyl}-2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133161
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.21625161
• LogD (pH = 7.4): 1.555841
• Log P: 2.3792958
• Molar Refractivity: 115.9182 cm^3
• Polarizability: 44.3903 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.46
• LOG S: -3.85
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6