6-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase ID: 434384
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(c([nH]nc1)C1CCN(c2ncc(C(=O)O)cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-28-17-4-2-3-15(11-17)18-13-23-24-20(18)14-7-9-25(10-8-14)19-6-5-16(12-22-19)21(26)27/h2-6,11-14H,7-10H2,1H3,(H,23,24)(H,26,27)
• InChIKey: GDMZOKHQNYFJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• Synonyms: 6-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.732878
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3065627
• LogD (pH = 7.4): 0.35187763
• Log P: 1.3554959
• Molar Refractivity: 107.9263 cm^3
• Polarizability: 41.15972 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.09
• LOG S: -4.6
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5