1-[2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-3-ol

• ChemBase ID: 410084
• Molecular Formular: C24H28F2N4O
• Molecular Mass: 426.5021264
• Monoisotopic Mass: 426.22311798
• SMILES: n1(nc(c(c1)CNCCN1CC(O)CCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OC1CCCN(C1)CCNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C24H28F2N4O/c1-17-5-2-3-7-21(17)24-18(14-27-10-12-29-11-4-6-20(31)16-29)15-30(28-24)23-9-8-19(25)13-22(23)26/h2-3,5,7-9,13,15,20,27,31H,4,6,10-12,14,16H2,1H3
• InChIKey: PIOMJFZRRLFHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}amino)ethyl]piperidin-3-ol
• Synonyms: 1-[2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29143065
• LogD (pH = 7.4): 2.378229
• Log P: 4.243421
• Molar Refractivity: 119.4285 cm^3
• Polarizability: 47.09341 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.49
• LOG S: -4.53
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 7