5-[1-(3-methylbutanoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 706865
• Molecular Formular: C24H30N4O3S
• Molecular Mass: 454.585
• Monoisotopic Mass: 454.20386184
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)CC(C)C)CC1)CCc1sccc1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1)C
• InChI: InChI=1S/C24H30N4O3S/c1-17(2)15-21(29)27-11-7-18(8-12-27)24(19-5-3-10-25-16-19)22(30)28(23(31)26-24)13-9-20-6-4-14-32-20/h3-6,10,14,16-18H,7-9,11-13,15H2,1-2H3,(H,26,31)
• InChIKey: BXCKPSJGRKBEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3-methylbutanoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(3-methylbutanoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-[1-(3-methylbutanoyl)-4-piperidinyl]-5-(3-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.883262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5833473
• LogD (pH = 7.4): 2.6396873
• Log P: 2.640611
• Molar Refractivity: 122.7932 cm^3
• Polarizability: 47.491257 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -6.0
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6