1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 836866
• Molecular Formular: C20H26FN3O
• Molecular Mass: 343.4383432
• Monoisotopic Mass: 343.20599069
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H26FN3O/c21-19-8-2-1-7-18(19)11-10-16-6-4-12-24(15-16)20(25)9-3-5-17-13-22-23-14-17/h1-2,7-8,13-14,16H,3-6,9-12,15H2,(H,22,23)
• InChIKey: WXJJVYGLGCSFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 3-[2-(2-fluorophenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.3182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8255632
• LogD (pH = 7.4): 3.8257053
• Log P: 3.8257072
• Molar Refractivity: 97.9976 cm^3
• Polarizability: 37.04566 Å^3
• Polar Surface Area: 48.99 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 3.97
• LOG S: -5.09
• Polar Surface Area: 48.99 Å^2