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

• ChemBase ID: 319014
• Molecular Formular: C28H30FN3O3
• Molecular Mass: 475.5545032
• Monoisotopic Mass: 475.22712006
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(F)ccc2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C28H30FN3O3/c1-2-3-17-32-26(34)28(30-27(32)35,16-8-11-21-9-5-4-6-10-21)23-14-18-31(19-15-23)25(33)22-12-7-13-24(29)20-22/h4-7,9-10,12-13,20,23H,8,11,14-19H2,1H3,(H,30,35)
• InChIKey: OOPGVEVVHKYSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.100281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.739331
• LogD (pH = 7.4): 4.7392464
• Log P: 4.739332
• Molar Refractivity: 132.7306 cm^3
• Polarizability: 49.83794 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: 3.37
• LOG S: -7.06
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8