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

• ChemBase ID: 420382
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c25-19-9-2-1-7-15(19)16-12-17(23-22-16)20(26)24-11-4-3-8-18(24)14-6-5-10-21-13-14/h1-2,5-7,9-10,12-13,18,25H,3-4,8,11H2,(H,22,23)
• InChIKey: KPBXBCDTMSVTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-(5-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.799919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5730577
• LogD (pH = 7.4): 2.624124
• Log P: 2.6418676
• Molar Refractivity: 99.5077 cm^3
• Polarizability: 38.704807 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: 0.28
• LOG S: -1.41
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3