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

• ChemBase ID: 339498
• Molecular Formular: C29H35N3O2
• Molecular Mass: 457.6071
• Monoisotopic Mass: 457.27292738
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C29H35N3O2/c1-2-3-21-32-27(33)29(30-28(32)34,19-16-25-13-8-5-9-14-25)26-17-22-31(23-18-26)20-10-15-24-11-6-4-7-12-24/h4-9,11-14,26H,10,15-23H2,1H3,(H,30,34)
• InChIKey: MIRXLELUNDHZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.636647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2053902
• LogD (pH = 7.4): 3.6375718
• Log P: 5.5286956
• Molar Refractivity: 136.9401 cm^3
• Polarizability: 52.555836 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.51
• LOG S: -7.07
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 10