5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2-methylbenzene-1,3-diol

• ChemBase ID: 520645
• Molecular Formular: C22H22FN3O3
• Molecular Mass: 395.4267832
• Monoisotopic Mass: 395.1645198
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2cc(c(c(c2)O)C)O)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cc(O)c(c(c1)O)C
• InChI: InChI=1S/C22H22FN3O3/c1-13-19(27)9-16(10-20(13)28)22(29)26-8-2-3-15(12-26)21-18(11-24-25-21)14-4-6-17(23)7-5-14/h4-7,9-11,15,27-28H,2-3,8,12H2,1H3,(H,24,25)
• InChIKey: JKMHVBXEIJPBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2-methylbenzene-1,3-diol
• IUPAC Traditional name: 5-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-2-methylbenzene-1,3-diol
• Synonyms: 5-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-2-methylbenzene-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.993813
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4262288
• LogD (pH = 7.4): 3.4155638
• Log P: 3.4264336
• Molar Refractivity: 109.6141 cm^3
• Polarizability: 41.61955 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.76
• LOG S: -3.86
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3