3-{2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 573063
• Molecular Formular: C16H18FN3O4
• Molecular Mass: 335.3302232
• Monoisotopic Mass: 335.12813429
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H18FN3O4/c17-12-3-1-11(2-4-12)16(24)5-7-19(8-6-16)14(22)10-20-13(21)9-18-15(20)23/h1-4,24H,5-10H2,(H,18,23)
• InChIKey: ZXOOYNVUSNYLPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[4-(4-fluorophenyl)-4-hydroxy-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.904066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99914837
• LogD (pH = 7.4): -0.99916166
• Log P: -0.9991482
• Molar Refractivity: 82.0859 cm^3
• Polarizability: 31.359653 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.32
• LOG S: -2.68
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3