1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-methylpentane-1,2-dione

• ChemBase ID: 608873
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F)C
• InChI: InChI=1S/C20H24FN3O2/c1-13(2)10-18(25)20(26)24-9-3-4-15(12-24)19-17(11-22-23-19)14-5-7-16(21)8-6-14/h5-8,11,13,15H,3-4,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: YEOGHUDVWOHHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-methylpentane-1,2-dione
• IUPAC Traditional name: 1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-methylpentane-1,2-dione
• Synonyms: 1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-methyl-1-oxopentan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3872454
• LogD (pH = 7.4): 3.3873107
• Log P: 3.3873117
• Molar Refractivity: 99.0631 cm^3
• Polarizability: 38.54166 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -4.0
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5