2-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 681462
• Molecular Formular: C20H19FN4O
• Molecular Mass: 350.3894632
• Monoisotopic Mass: 350.15428947
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H19FN4O/c21-15-7-5-6-14(12-15)19-16(13-23-24-19)20(26)25-11-4-2-9-18(25)17-8-1-3-10-22-17/h1,3,5-8,10,12-13,18H,2,4,9,11H2,(H,23,24)
• InChIKey: XKTRARSGHGCVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-2-yl}pyridine
• Synonyms: 2-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-2-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3875046
• LogD (pH = 7.4): 3.401269
• Log P: 3.401795
• Molar Refractivity: 97.4186 cm^3
• Polarizability: 37.745464 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.66
• LOG S: -1.87
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3