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

• ChemBase ID: 696116
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(c2ncc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c25-20(26)15-8-9-18(21-11-15)24-10-4-7-16(13-24)19-17(12-22-23-19)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,22,23)(H,25,26)
• InChIKey: FXNJGWGHXINWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7081761
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5058458
• LogD (pH = 7.4): 0.54690385
• Log P: 1.5560844
• Molar Refractivity: 101.3643 cm^3
• Polarizability: 38.643246 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: 3.33
• LOG S: -4.58
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4