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

• ChemBase ID: 605157
• Molecular Formular: C23H25F2N3O
• Molecular Mass: 397.4609064
• Monoisotopic Mass: 397.19656888
• SMILES: c1(c(C2CN(Cc3c(OCC)cccc3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C23H25F2N3O/c1-2-29-22-8-4-3-6-17(22)14-28-11-5-7-18(15-28)23-19(13-26-27-23)16-9-10-20(24)21(25)12-16/h3-4,6,8-10,12-13,18H,2,5,7,11,14-15H2,1H3,(H,26,27)
• InChIKey: OCZBVWSYHBTDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3230317
• LogD (pH = 7.4): 2.9330902
• Log P: 4.505386
• Molar Refractivity: 111.7102 cm^3
• Polarizability: 43.096603 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: 4.9
• LOG S: -5.94
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4