3-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 352766
• Molecular Formular: C20H21FN4
• Molecular Mass: 336.4059432
• Monoisotopic Mass: 336.17502491
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2cnccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C20H21FN4/c21-18-7-5-16(6-8-18)19-12-23-24-20(19)17-4-2-10-25(14-17)13-15-3-1-9-22-11-15/h1,3,5-9,11-12,17H,2,4,10,13-14H2,(H,23,24)
• InChIKey: KBZKVFLNOHXJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4452715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23409522
• LogD (pH = 7.4): 1.3789603
• Log P: 2.9458747
• Molar Refractivity: 98.1251 cm^3
• Polarizability: 38.202564 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.53
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4