3-[(2,3-difluorophenyl)methyl]-5-ethyl-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 506719
• Molecular Formular: C17H21F2N3O2
• Molecular Mass: 337.3643464
• Monoisotopic Mass: 337.16018337
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CC)Cc1c(c(F)ccc1)F
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1cccc(c1F)F)C1CCNCC1
• InChI: InChI=1S/C17H21F2N3O2/c1-2-17(12-6-8-20-9-7-12)15(23)22(16(24)21-17)10-11-4-3-5-13(18)14(11)19/h3-5,12,20H,2,6-10H2,1H3,(H,21,24)
• InChIKey: BVTVXKYXOOGNKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-difluorophenyl)methyl]-5-ethyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(2,3-difluorophenyl)methyl]-5-ethyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 3-(2,3-difluorobenzyl)-5-ethyl-5-piperidin-4-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.716062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1660118
• LogD (pH = 7.4): -0.49417427
• Log P: 1.4726522
• Molar Refractivity: 84.9452 cm^3
• Polarizability: 32.495766 Å^3
• Polar Surface Area: 61.44 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: 2.24
• LOG S: -3.57
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4