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

• ChemBase ID: 369863
• Molecular Formular: C23H25F2N3O
• Molecular Mass: 397.4609064
• Monoisotopic Mass: 397.19656888
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1F)F)Cc1ccccc1
• InChI: InChI=1S/C23H25F2N3O/c24-19-6-7-20(21(25)13-19)23-18(14-26-27-23)15-28-10-8-17(9-11-28)22(29)12-16-4-2-1-3-5-16/h1-7,13-14,17,22,29H,8-12,15H2,(H,26,27)
• InChIKey: PYTZWRKDEZCHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7881335
• LogD (pH = 7.4): 3.5617955
• Log P: 4.388868
• Molar Refractivity: 111.0652 cm^3
• Polarizability: 43.050426 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.82
• LOG S: -4.82
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6