3-[2-(2-fluorophenyl)ethyl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 720741
• Molecular Formular: C20H26FN3O
• Molecular Mass: 343.4383432
• Monoisotopic Mass: 343.20599069
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H26FN3O/c1-2-6-19-17(13-22-23-19)20(25)24-12-5-7-15(14-24)10-11-16-8-3-4-9-18(16)21/h3-4,8-9,13,15H,2,5-7,10-12,14H2,1H3,(H,22,23)
• InChIKey: IJOUHFQATUBUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-fluorophenyl)ethyl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(2-fluorophenyl)ethyl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 3-[2-(2-fluorophenyl)ethyl]-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.471756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.232729
• LogD (pH = 7.4): 4.2328405
• Log P: 4.232879
• Molar Refractivity: 98.5636 cm^3
• Polarizability: 36.759537 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.0
• LOG S: -5.12
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6