5-[1-(but-2-ynoyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase ID: 817433
• Molecular Formular: C24H31FN4O3
• Molecular Mass: 442.5263432
• Monoisotopic Mass: 442.23801909
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)C#CC)CC1)CCCN(C)C
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)C1(Cc2cccc(c2)F)NC(=O)N(C1=O)CCCN(C)C
• InChI: InChI=1S/C24H31FN4O3/c1-4-7-21(30)28-14-10-19(11-15-28)24(17-18-8-5-9-20(25)16-18)22(31)29(23(32)26-24)13-6-12-27(2)3/h5,8-9,16,19H,6,10-15,17H2,1-3H3,(H,26,32)
• InChIKey: WAIXOOKOLNCVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.856243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0716096
• LogD (pH = 7.4): 0.36008665
• Log P: 2.110916
• Molar Refractivity: 121.3027 cm^3
• Polarizability: 45.769688 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: 1.2
• LOG S: -4.79
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7