4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-methyloxane-2-carbonyl)piperidine

• ChemBase ID: 833972
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2(OCCCC2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C21H26FN3O2/c1-21(9-2-3-12-27-21)20(26)25-10-7-15(8-11-25)19-18(14-23-24-19)16-5-4-6-17(22)13-16/h4-6,13-15H,2-3,7-12H2,1H3,(H,23,24)
• InChIKey: JTJDSIOOOWYJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-methyloxane-2-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-(2-methyloxane-2-carbonyl)piperidine
• Synonyms: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9453127
• LogD (pH = 7.4): 2.9453776
• Log P: 2.9453785
• Molar Refractivity: 103.0934 cm^3
• Polarizability: 40.27627 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.59
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3