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

• ChemBase ID: 401634
• Molecular Formular: C25H29N3O2S
• Molecular Mass: 435.58166
• Monoisotopic Mass: 435.19804818
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2sccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C25H29N3O2S/c1-2-3-15-28-23(29)25(26-24(28)30,14-11-20-8-5-4-6-9-20)21-12-16-27(17-13-21)19-22-10-7-18-31-22/h4-10,18,21H,11-17,19H2,1H3,(H,26,30)
• InChIKey: BUJHIMVXRDPSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.511145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7002825
• LogD (pH = 7.4): 3.4125962
• Log P: 4.7083473
• Molar Refractivity: 124.474 cm^3
• Polarizability: 47.583626 Å^3
• Polar Surface Area: 52.65 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: 3.64
• LOG S: -6.03
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8