1-[(2-ethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 530356
• Molecular Formular: C23H26FN3O
• Molecular Mass: 379.4704432
• Monoisotopic Mass: 379.20599069
• SMILES: c1(c(C2CN(Cc3c(OCC)cccc3)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C23H26FN3O/c1-2-28-22-11-4-3-7-18(22)15-27-12-6-9-19(16-27)23-21(14-25-26-23)17-8-5-10-20(24)13-17/h3-5,7-8,10-11,13-14,19H,2,6,9,12,15-16H2,1H3,(H,25,26)
• InChIKey: MIAUZXMRRCJROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2-ethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2-ethoxybenzyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.167299
• LogD (pH = 7.4): 2.7659364
• Log P: 4.362684
• Molar Refractivity: 111.4938 cm^3
• Polarizability: 43.467663 Å^3
• Polar Surface Area: 41.15 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: 4.82
• LOG S: -5.61
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4