1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase ID: 591036
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H22FN5O/c1-13-22-18(24-26-13)10-14-6-8-25(9-7-14)12-16-11-21-23-19(16)15-2-4-17(20)5-3-15/h2-5,11,14H,6-10,12H2,1H3,(H,21,23)
• InChIKey: JSZKOUWNECYJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC Traditional name: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• Synonyms: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5013895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35163304
• LogD (pH = 7.4): 2.114933
• Log P: 3.3533525
• Molar Refractivity: 99.3212 cm^3
• Polarizability: 37.807495 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -2.49
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5