4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine

• ChemBase ID: 725604
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2nc(nc(c2)C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C21H22FN5O/c1-13-10-19(25-14(2)24-13)21(28)27-8-6-15(7-9-27)20-18(12-23-26-20)16-4-3-5-17(22)11-16/h3-5,10-12,15H,6-9H2,1-2H3,(H,23,26)
• InChIKey: AYTNFPIIDPFNLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• IUPAC Traditional name: 4-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• Synonyms: 4-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-2,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.565353
• LogD (pH = 7.4): 2.5655215
• Log P: 2.5655236
• Molar Refractivity: 106.2181 cm^3
• Polarizability: 40.390297 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -4.0
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3