2-(2,4-dioxoimidazolidin-1-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase ID: 769869
• Molecular Formular: C20H27FN4O3
• Molecular Mass: 390.4517832
• Monoisotopic Mass: 390.20671896
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C20H27FN4O3/c1-23(19(27)14-25-13-18(26)22-20(25)28)11-15-5-4-9-24(12-15)10-8-16-6-2-3-7-17(16)21/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,22,26,28)
• InChIKey: JZAFRVUQJBJYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxoimidazolidin-1-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC Traditional name: 2-(2,4-dioxoimidazolidin-1-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• Synonyms: 2-(2,4-dioxoimidazolidin-1-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.661987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4122941
• LogD (pH = 7.4): -0.69528806
• Log P: 0.32450312
• Molar Refractivity: 103.3973 cm^3
• Polarizability: 39.453705 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.77
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7