N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 604413
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC(c1ccc(cc1)F)N1CCCCC1)C
• InChI: InChI=1S/C21H28FN3O2/c1-15(2)12-18-13-20(27-24-18)21(26)23-14-19(25-10-4-3-5-11-25)16-6-8-17(22)9-7-16/h6-9,13,15,19H,3-5,10-12,14H2,1-2H3,(H,23,26)
• InChIKey: WXSPNKNSEAFWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-2-(1-piperidinyl)ethyl]-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.442394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0189896
• LogD (pH = 7.4): 3.490621
• Log P: 3.6915553
• Molar Refractivity: 104.3809 cm^3
• Polarizability: 39.389774 Å^3
• Polar Surface Area: 58.37 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: 2.66
• LOG S: -4.19
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7