5-ethyl-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase ID: 331440
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)OC)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1cccnc1OC
• InChI: InChI=1S/C21H28N4O4/c1-5-21(19(27)25(13-14(2)3)20(28)23-21)15-8-11-24(12-9-15)18(26)16-7-6-10-22-17(16)29-4/h6-7,10,15H,2,5,8-9,11-13H2,1,3-4H3,(H,23,28)
• InChIKey: FUDXEJDZKFBETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• Synonyms: 5-ethyl-5-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0412655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7028357
• LogD (pH = 7.4): 1.702802
• Log P: 1.7029008
• Molar Refractivity: 108.2007 cm^3
• Polarizability: 41.335587 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -4.74
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 4