2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase ID: 639458
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c([nH]nc1)C1CCN(c2c(C(=O)O)cccn2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncccc1C(=O)O
• InChI: InChI=1S/C21H22N4O2/c1-14-4-2-5-16(12-14)18-13-23-24-19(18)15-7-10-25(11-8-15)20-17(21(26)27)6-3-9-22-20/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,23,24)(H,26,27)
• InChIKey: SEWLVJHLOCOLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• Synonyms: 2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.607084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0260983
• LogD (pH = 7.4): 1.1956973
• Log P: 2.0504823
• Molar Refractivity: 106.5043 cm^3
• Polarizability: 40.41026 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: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -4.64
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4