5-[1-(but-2-ynoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 578697
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C#CC)CC1)CCN(C)C
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C24H32N4O3/c1-4-8-21(29)27-15-12-20(13-16-27)24(14-11-19-9-6-5-7-10-19)22(30)28(23(31)25-24)18-17-26(2)3/h5-7,9-10,20H,11-18H2,1-3H3,(H,25,31)
• InChIKey: ANXYESOQEXYDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(but-2-ynoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(but-2-ynoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(2-butynoyl)-4-piperidinyl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.542794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4000427
• LogD (pH = 7.4): 1.3471254
• Log P: 2.4937642
• Molar Refractivity: 120.8219 cm^3
• Polarizability: 46.07911 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -4.95
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7