5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase ID: 327835
• Molecular Formular: C22H35N3O5
• Molecular Mass: 421.5304
• Monoisotopic Mass: 421.25767124
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(=O)CC(C)C)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C22H35N3O5/c1-4-9-22(20(28)25(21(29)23-22)14-17-6-5-12-30-17)16-7-10-24(11-8-16)19(27)18(26)13-15(2)3/h15-17H,4-14H2,1-3H3,(H,23,29)
• InChIKey: ZSILULCJTKVFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• Synonyms: 5-[1-(4-methyl-2-oxopentanoyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.387971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2395017
• LogD (pH = 7.4): 2.2394583
• Log P: 2.2395024
• Molar Refractivity: 111.4439 cm^3
• Polarizability: 43.523453 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -4.68
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 5