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

• ChemBase ID: 368161
• Molecular Formular: C20H20F2N4O
• Molecular Mass: 370.3958064
• Monoisotopic Mass: 370.16051772
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H20F2N4O/c21-16-3-4-17(18(22)10-16)19-14(11-24-25-19)13-26-8-5-20(27,6-9-26)15-2-1-7-23-12-15/h1-4,7,10-12,27H,5-6,8-9,13H2,(H,24,25)
• InChIKey: HKLPOHFOTRXPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.639733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.052982386
• LogD (pH = 7.4): 1.710384
• Log P: 2.2859352
• Molar Refractivity: 99.5547 cm^3
• Polarizability: 38.55465 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -1.94
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4