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

• ChemBase ID: 455078
• Molecular Formular: C29H35N3O2
• Molecular Mass: 457.6071
• Monoisotopic Mass: 457.27292738
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC(c2ccccc2)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C29H35N3O2/c1-3-4-19-32-27(33)29(30-28(32)34,18-15-24-11-7-5-8-12-24)26-16-20-31(21-17-26)22-23(2)25-13-9-6-10-14-25/h5-14,23,26H,15-22H2,1-2H3,(H,30,34)
• InChIKey: YWBIVHIXKGMZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.669061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1021702
• LogD (pH = 7.4): 3.4864151
• Log P: 5.4491
• Molar Refractivity: 136.8107 cm^3
• Polarizability: 52.554207 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -6.81
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9