1-[(4-methylthiophen-2-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 550150
• Molecular Formular: C14H17N3O4S2
• Molecular Mass: 355.43248
• Monoisotopic Mass: 355.06604804
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C14H17N3O4S2/c1-11-9-12(22-10-11)23(20,21)16-7-3-14(4-8-16,13(18)19)17-6-2-5-15-17/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,18,19)
• InChIKey: VHNZHYMQNMMQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylthiophen-2-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methylthiophen-2-ylsulfonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-methyl-2-thienyl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4385095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6391405
• LogD (pH = 7.4): -1.9676597
• Log P: 1.2555456
• Molar Refractivity: 95.865 cm^3
• Polarizability: 33.442467 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: 1.89
• LOG S: -3.01
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3