3-[2-(dimethylamino)ethyl]-5-[1-(furan-3-ylmethyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase ID: 518638
• Molecular Formular: C22H36N4O3
• Molecular Mass: 404.54624
• Monoisotopic Mass: 404.27874103
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(Cc2cocc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)Cc1cocc1)C
• InChI: InChI=1S/C22H36N4O3/c1-17(2)5-9-22(20(27)26(21(28)23-22)13-12-24(3)4)19-6-10-25(11-7-19)15-18-8-14-29-16-18/h8,14,16-17,19H,5-7,9-13,15H2,1-4H3,(H,23,28)
• InChIKey: JFJFIRYMLPPDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-5-[1-(furan-3-ylmethyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-5-[1-(furan-3-ylmethyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• Synonyms: 3-[2-(dimethylamino)ethyl]-5-[1-(3-furylmethyl)-4-piperidinyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.553238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9884176
• LogD (pH = 7.4): 0.5317667
• Log P: 2.4876266
• Molar Refractivity: 114.0902 cm^3
• Polarizability: 44.356148 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -2.69
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 7