1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase ID: 538249
• Molecular Formular: C20H27F2N5
• Molecular Mass: 375.4586864
• Monoisotopic Mass: 375.22345233
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C20H27F2N5/c1-25-6-4-17(5-7-25)27-10-8-26(9-11-27)14-15-13-23-24-20(15)18-3-2-16(21)12-19(18)22/h2-3,12-13,17H,4-11,14H2,1H3,(H,23,24)
• InChIKey: JKLYBLRDULMBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC Traditional name: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methylpiperidin-4-yl)piperazine
• Synonyms: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methyl-4-piperidinyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6968834
• LogD (pH = 7.4): 0.30640554
• Log P: 2.4112318
• Molar Refractivity: 104.9863 cm^3
• Polarizability: 40.765205 Å^3
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -1.7
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 4