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

• ChemBase ID: 821218
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(c1n(nc(c1)C)C)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cc1nn(c(c1)S(=O)(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H21N3O4S/c1-12-10-16(19(2)18-12)25(23,24)20-9-3-4-15(11-20)13-5-7-14(8-6-13)17(21)22/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,21,22)
• InChIKey: SCSVZROADFWCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-[1-(2,5-dimethylpyrazol-3-ylsulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23682691
• LogD (pH = 7.4): -1.4373579
• Log P: 1.6818758
• Molar Refractivity: 104.7223 cm^3
• Polarizability: 36.407505 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -3.43
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3