5-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase ID: 327639
• Molecular Formular: C17H18FN3O3
• Molecular Mass: 331.3415232
• Monoisotopic Mass: 331.13321967
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O3/c18-13-3-1-11(2-4-13)12-7-9-21(10-8-12)15(22)6-5-14-16(23)20-17(24)19-14/h1-4,7,14H,5-6,8-10H2,(H2,19,20,23,24)
• InChIKey: JIUOLUVHYDCJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• Synonyms: 5-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7087236
• LogD (pH = 7.4): 0.70627654
• Log P: 0.708755
• Molar Refractivity: 85.644 cm^3
• Polarizability: 32.328472 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.79
• LOG S: -2.29
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4