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

• ChemBase ID: 402052
• Molecular Formular: C26H31N3O4S
• Molecular Mass: 481.60704
• Monoisotopic Mass: 481.20352749
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C26H31N3O4S/c1-3-13-26(24(32)29(25(33)27-26)16-12-20-7-6-17-34-20)19-10-14-28(15-11-19)23(31)22-9-5-4-8-21(22)18(2)30/h4-9,17,19H,3,10-16H2,1-2H3,(H,27,33)
• InChIKey: DHGBECGPSNJFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 50.078255 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.167282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4374068
• LogD (pH = 7.4): 3.4373343
• Log P: 3.4374077
• Molar Refractivity: 131.5079 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -6.42