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

• ChemBase ID: 365566
• Molecular Formular: C24H30N4O3S2
• Molecular Mass: 486.65
• Monoisotopic Mass: 486.17593284
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)SC)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C24H30N4O3S2/c1-3-11-24(22(30)28(23(31)26-24)15-10-18-6-5-16-33-18)17-8-13-27(14-9-17)21(29)19-7-4-12-25-20(19)32-2/h4-7,12,16-17H,3,8-11,13-15H2,1-2H3,(H,26,31)
• InChIKey: KOBNCMIUDGQUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.060865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8844852
• LogD (pH = 7.4): 3.8846653
• Log P: 3.8847625
• Molar Refractivity: 132.0206 cm^3
• Polarizability: 50.354694 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -7.12
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5