1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 614279
• Molecular Formular: C16H18FN3
• Molecular Mass: 271.3326232
• Monoisotopic Mass: 271.14847581
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3/c1-12-6-8-20(9-7-12)11-14-10-18-19-16(14)13-2-4-15(17)5-3-13/h2-6,10H,7-9,11H2,1H3,(H,18,19)
• InChIKey: WPANPLCFYLBTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-3,6-dihydro-2H-pyridine
• Synonyms: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41453412
• LogD (pH = 7.4): 2.1673677
• Log P: 3.2823174
• Molar Refractivity: 80.6553 cm^3
• Polarizability: 31.189281 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -2.81
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3