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

• ChemBase ID: 633536
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(c1c(n(nc1)C)C)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)c1cnn(c1C)C
• InChI: InChI=1S/C17H21N3O4S/c1-12-16(10-18-19(12)2)25(23,24)20-8-4-7-15(11-20)13-5-3-6-14(9-13)17(21)22/h3,5-6,9-10,15H,4,7-8,11H2,1-2H3,(H,21,22)
• InChIKey: RJTCJMSRYKRRSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0412493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19055124
• LogD (pH = 7.4): -1.4743408
• Log P: 1.6607759
• Molar Refractivity: 106.0272 cm^3
• Polarizability: 36.406418 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: 2.45
• LOG S: -3.94
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3