3-(but-2-yn-1-yl)-5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 458587
• Molecular Formular: C29H32N4O2
• Molecular Mass: 468.58998
• Monoisotopic Mass: 468.25252628
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c[nH]c3c2cccc3)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H32N4O2/c1-2-3-17-33-27(34)29(31-28(33)35,16-13-22-9-5-4-6-10-22)24-14-18-32(19-15-24)21-23-20-30-26-12-8-7-11-25(23)26/h4-12,20,24,30H,13-19,21H2,1H3,(H,31,35)
• InChIKey: HBKAOTDGUNJGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-[1-(1H-indol-3-ylmethyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.638106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6414163
• LogD (pH = 7.4): 3.1796188
• Log P: 4.894228
• Molar Refractivity: 138.6706 cm^3
• Polarizability: 54.161243 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.98
• LOG S: -6.42
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 8