N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase ID: 374713
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: c1(noc(c1)CNC(=O)CC1CCN(CC1)CCC)c1c(F)cccc1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C20H26FN3O2/c1-2-9-24-10-7-15(8-11-24)12-20(25)22-14-16-13-19(23-26-16)17-5-3-4-6-18(17)21/h3-6,13,15H,2,7-12,14H2,1H3,(H,22,25)
• InChIKey: KEKOCQVEGWCRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC Traditional name: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(1-propylpiperidin-4-yl)acetamide
• Synonyms: N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}-2-(1-propyl-4-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.8493 cm^3
• Polarizability: 39.1796 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.428879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4077858
• LogD (pH = 7.4): 0.9903088
• Log P: 2.9327426

供应商提供(Chembridge)

• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -4.08