3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 821163
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21N3O4S/c1-11-16(12(2)19-18-11)25(23,24)20-8-4-7-15(10-20)13-5-3-6-14(9-13)17(21)22/h3,5-6,9,15H,4,7-8,10H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: BBRFEJNSDSZFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-[1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0461307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1980869
• LogD (pH = 7.4): -1.466751
• Log P: 1.5768349
• Molar Refractivity: 95.4027 cm^3
• Polarizability: 36.40718 Å^3
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -4.46
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 3