1-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase ID: 864834
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H23FN4O2/c1-16-3-2-8-24-20(16)15-26-9-11-27(12-10-26)22(28)21-14-19(25-29-21)13-17-4-6-18(23)7-5-17/h2-8,14H,9-13,15H2,1H3
• InChIKey: PCDZTLOQGWQMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• Synonyms: 1-{[3-(4-fluorobenzyl)-5-isoxazolyl]carbonyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3395078
• LogD (pH = 7.4): 2.6082187
• Log P: 2.6130102
• Molar Refractivity: 108.8039 cm^3
• Polarizability: 40.65133 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -3.75
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5