2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 430349
• Molecular Formular: C22H24FN5O
• Molecular Mass: 393.4572632
• Monoisotopic Mass: 393.19648863
• SMILES: c1(c(N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)nccc1)C(=O)N(C)C
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C22H24FN5O/c1-27(2)22(29)18-7-4-10-24-21(18)28-11-8-15(9-12-28)20-19(14-25-26-20)16-5-3-6-17(23)13-16/h3-7,10,13-15H,8-9,11-12H2,1-2H3,(H,25,26)
• InChIKey: WTSKEAZVKLRIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-N,N-dimethylnicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.97
• LOG S: -3.75
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.8193629
• LogD (pH = 7.4): 2.9612427
• Log P: 2.9634151
• Molar Refractivity: 113.2951 cm^3
• Polarizability: 42.48641 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.348423
• H Acceptors: 4
• H Donor: 1