4-(4-methyl-1H-pyrazol-1-yl)-1-(pyridine-3-sulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 370564
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: S(=O)(=O)(N1CCC(n2ncc(c2)C)(C(=O)O)CC1)c1cnccc1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)S(=O)(=O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C15H18N4O4S/c1-12-9-17-19(11-12)15(14(20)21)4-7-18(8-5-15)24(22,23)13-3-2-6-16-10-13/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,20,21)
• InChIKey: NBLXSAPGIXOMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-pyrazol-1-yl)-1-(pyridine-3-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-methylpyrazol-1-yl)-1-(pyridine-3-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-methyl-1H-pyrazol-1-yl)-1-(pyridin-3-ylsulfonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0339549
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2168956
• LogD (pH = 7.4): -3.2109451
• Log P: -0.050564397
• Molar Refractivity: 97.4424 cm^3
• Polarizability: 33.82161 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -2.38
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3