3-[(4-fluorophenyl)methyl]-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase ID: 324388
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: c1(cc(no1)Cc1ccc(F)cc1)C(=O)NCC1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CNC(=O)c1onc(c1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)24-9-7-16(8-10-24)13-22-20(25)19-12-18(23-26-19)11-15-3-5-17(21)6-4-15/h3-6,12,14,16H,7-11,13H2,1-2H3,(H,22,25)
• InChIKey: SFEWTXCKCLTUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-N-[(1-isopropylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide
• Synonyms: 3-(4-fluorobenzyl)-N-[(1-isopropyl-4-piperidinyl)methyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.441682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7170409
• LogD (pH = 7.4): 0.44665542
• Log P: 2.5632026
• Molar Refractivity: 100.3189 cm^3
• Polarizability: 37.555687 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.64
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5