1-(3-chloro-4-fluorobenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 597033
• Molecular Formular: C15H17ClFN3O2S
• Molecular Mass: 357.8307832
• Monoisotopic Mass: 357.0714037
• SMILES: S(=O)(=O)(N1CC(c2c(cn[nH]2)C)CCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)S(=O)(=O)N1CCCC(C1)c1[nH]ncc1C
• InChI: InChI=1S/C15H17ClFN3O2S/c1-10-8-18-19-15(10)11-3-2-6-20(9-11)23(21,22)12-4-5-14(17)13(16)7-12/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,18,19)
• InChIKey: BPDHSTFZTMONIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorobenzenesulfonyl)-3-(4-methyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(3-chloro-4-fluorobenzenesulfonyl)-3-(4-methyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(3-chloro-4-fluorophenyl)sulfonyl]-3-(4-methyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7456288
• LogD (pH = 7.4): 2.7457721
• Log P: 2.745774
• Molar Refractivity: 88.4004 cm^3
• Polarizability: 33.925026 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -5.13
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2