5-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 517458
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C2=CCCCC2)CC1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)C(=O)C1=CCCCC1)c1cccnc1
• InChI: InChI=1S/C25H32N4O4/c30-22(18-6-2-1-3-7-18)28-13-10-19(11-14-28)25(20-8-4-12-26-16-20)23(31)29(24(32)27-25)17-21-9-5-15-33-21/h4,6,8,12,16,19,21H,1-3,5,7,9-11,13-15,17H2,(H,27,32)
• InChIKey: ISWQOXIFVYGGCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-5-(3-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.839872
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6076849
• LogD (pH = 7.4): 1.664012
• Log P: 1.6649506
• Molar Refractivity: 122.9816 cm^3
• Polarizability: 47.450516 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -5.78
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5