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

• ChemBase ID: 492731
• Molecular Formular: C17H22FN3O2S
• Molecular Mass: 351.4388832
• Monoisotopic Mass: 351.14167618
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C17H22FN3O2S/c1-24(22,23)12-13-3-2-8-21(10-13)11-15-9-19-20-17(15)14-4-6-16(18)7-5-14/h4-7,9,13H,2-3,8,10-12H2,1H3,(H,19,20)
• InChIKey: PXDYSGBOMUCATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.007513124
• LogD (pH = 7.4): 1.4127997
• Log P: 1.5846158
• Molar Refractivity: 93.9009 cm^3
• Polarizability: 37.435703 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -1.69
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5