4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 689118
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C15H18N4O2/c20-15(21)14-11(9-17-18-14)10-19-8-4-2-6-13(19)12-5-1-3-7-16-12/h1,3,5,7,9,13H,2,4,6,8,10H2,(H,17,18)(H,20,21)
• InChIKey: FUXNWUWDRUVMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-[(2-pyridin-2-ylpiperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.821266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8011162
• LogD (pH = 7.4): -1.1361375
• Log P: -0.79709005
• Molar Refractivity: 78.9931 cm^3
• Polarizability: 30.02543 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -0.22
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4