5-benzyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 582711
• Molecular Formular: C22H24N4O3S
• Molecular Mass: 424.51596
• Monoisotopic Mass: 424.15691165
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2c(nccc2)SC)CC1)Cc1ccccc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3S/c1-30-18-17(8-5-11-23-18)19(27)26-12-9-16(10-13-26)22(20(28)24-21(29)25-22)14-15-6-3-2-4-7-15/h2-8,11,16H,9-10,12-14H2,1H3,(H2,24,25,28,29)
• InChIKey: QUFWYWCYQKRNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-benzyl-5-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.13456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.42402
• LogD (pH = 7.4): 2.4235122
• Log P: 2.424306
• Molar Refractivity: 116.25 cm^3
• Polarizability: 44.317497 Å^3
• Polar Surface Area: 91.4 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: 1.29
• LOG S: -5.03
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4