1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-(methoxymethyl)piperidine

• ChemBase ID: 390121
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: c1(C(=O)N2C(COC)CCCC2)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: COCC1CCCCN1C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C18H22FN3O3/c1-24-12-14-6-4-5-9-22(14)18(23)16-10-13(20-21-16)11-25-17-8-3-2-7-15(17)19/h2-3,7-8,10,14H,4-6,9,11-12H2,1H3,(H,20,21)
• InChIKey: INTGBATVLFBEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-(methoxymethyl)piperidine
• Synonyms: 1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.077283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4539227
• LogD (pH = 7.4): 2.4530454
• Log P: 2.4539351
• Molar Refractivity: 92.2706 cm^3
• Polarizability: 34.667503 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -4.2
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5