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

• ChemBase ID: 370991
• Molecular Formular: C22H36N4O3
• Molecular Mass: 404.54624
• Monoisotopic Mass: 404.27874103
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(Cc2occc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C22H36N4O3/c1-17(2)7-10-22(20(27)26(21(28)23-22)14-13-24(3)4)18-8-11-25(12-9-18)16-19-6-5-15-29-19/h5-6,15,17-18H,7-14,16H2,1-4H3,(H,23,28)
• InChIKey: HTSOLYQVYUKVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.558136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1103575
• LogD (pH = 7.4): 0.4108513
• Log P: 2.4076278
• Molar Refractivity: 113.9677 cm^3
• Polarizability: 44.356907 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: -3.06
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 7