1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-2-(3-methoxypropyl)piperidine

• ChemBase ID: 862270
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: c1(C(=O)N2C(CCCOC)CCCC2)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C19H24FN3O2/c1-25-12-6-8-14-7-4-5-11-23(14)19(24)18-13-17(21-22-18)15-9-2-3-10-16(15)20/h2-3,9-10,13-14H,4-8,11-12H2,1H3,(H,21,22)
• InChIKey: YLWDLUGWCDQUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-2-(3-methoxypropyl)piperidine
• IUPAC Traditional name: 1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-2-(3-methoxypropyl)piperidine
• Synonyms: 1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-2-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.043783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.111553
• LogD (pH = 7.4): 3.1021695
• Log P: 3.111681
• Molar Refractivity: 95.841 cm^3
• Polarizability: 37.12225 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.52
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6