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

• ChemBase ID: 690881
• Molecular Formular: C20H21FN4
• Molecular Mass: 336.4059432
• Monoisotopic Mass: 336.17502491
• SMILES: n1(ncc(c1)CN1C(c2ncccc2)CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H21FN4/c21-17-6-5-7-18(12-17)25-15-16(13-23-25)14-24-11-4-2-9-20(24)19-8-1-3-10-22-19/h1,3,5-8,10,12-13,15,20H,2,4,9,11,14H2
• InChIKey: DXVCBDPUEOZWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2345555
• LogD (pH = 7.4): 3.6326778
• Log P: 3.793758
• Molar Refractivity: 96.9996 cm^3
• Polarizability: 37.595432 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -1.6
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4