5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 410332
• Molecular Formular: C26H34N4O4
• Molecular Mass: 466.57256
• Monoisotopic Mass: 466.25800559
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(oc(c2)C)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C26H34N4O4/c1-17(2)8-11-26(24(32)30(25(33)28-26)16-21-7-5-6-12-27-21)20-9-13-29(14-10-20)23(31)22-15-18(3)34-19(22)4/h5-7,12,15,17,20H,8-11,13-14,16H2,1-4H3,(H,28,33)
• InChIKey: TUFOMDHRDNFPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.051696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7958872
• LogD (pH = 7.4): 2.8126576
• Log P: 2.812973
• Molar Refractivity: 128.6331 cm^3
• Polarizability: 49.028664 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -6.46
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 6