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

• ChemBase ID: 450250
• Molecular Formular: C16H19FN4O3
• Molecular Mass: 334.3454632
• Monoisotopic Mass: 334.14411871
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C16H19FN4O3/c17-11-3-1-4-12(7-11)18-13-5-2-6-20(8-13)15(23)10-21-9-14(22)19-16(21)24/h1,3-4,7,13,18H,2,5-6,8-10H2,(H,19,22,24)
• InChIKey: OKOHHFPHVARBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23052227
• LogD (pH = 7.4): -0.22804329
• Log P: -0.2253861
• Molar Refractivity: 85.3534 cm^3
• Polarizability: 31.851503 Å^3
• Polar Surface Area: 81.75 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: 0.66
• LOG S: -2.2
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4