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

• ChemBase ID: 737482
• Molecular Formular: C17H22FN3O2S
• Molecular Mass: 351.4388832
• Monoisotopic Mass: 351.14167618
• SMILES: n1(ncc(c1)CN1CC(CS(=O)(=O)C)CCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C17H22FN3O2S/c1-24(22,23)13-14-5-4-8-20(10-14)11-15-9-19-21(12-15)17-7-3-2-6-16(17)18/h2-3,6-7,9,12,14H,4-5,8,10-11,13H2,1H3
• InChIKey: ZGANEJZDRQKIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.292232
• LogD (pH = 7.4): 1.2815824
• Log P: 1.3331746
• Molar Refractivity: 93.811 cm^3
• Polarizability: 36.77795 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.45
• LOG S: -1.99
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5