2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase ID: 732226
• Molecular Formular: C20H19FN4O2
• Molecular Mass: 366.3888632
• Monoisotopic Mass: 366.14920409
• SMILES: C(=O)(c1ncccc1O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C20H19FN4O2/c21-15-7-5-13(6-8-15)16-11-23-24-18(16)14-3-2-10-25(12-14)20(27)19-17(26)4-1-9-22-19/h1,4-9,11,14,26H,2-3,10,12H2,(H,23,24)
• InChIKey: YGHFUUDIRRYWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC Traditional name: 2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyridin-3-ol
• Synonyms: 2-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.522848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.030632
• LogD (pH = 7.4): 2.7980266
• Log P: 3.0347555
• Molar Refractivity: 100.0631 cm^3
• Polarizability: 38.360825 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -4.23
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3