3-(but-2-yn-1-yl)-5-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 340696
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)CSC)CC1)CC#CC
• Canonical SMILES: CSCC(=O)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)N(C1=O)CC#CC
• InChI: InChI=1S/C23H29N3O3S/c1-3-4-14-26-21(28)23(24-22(26)29,13-10-18-8-6-5-7-9-18)19-11-15-25(16-12-19)20(27)17-30-2/h5-9,19H,10-17H2,1-2H3,(H,24,29)
• InChIKey: VRXJFBJWFPIBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-{1-[(methylthio)acetyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.523166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9114614
• LogD (pH = 7.4): 2.9114294
• Log P: 2.9114618
• Molar Refractivity: 119.7229 cm^3
• Polarizability: 45.77777 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -5.78
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7