N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 370537
• Molecular Formular: C17H18F4N4O
• Molecular Mass: 370.3446328
• Monoisotopic Mass: 370.1416741
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(NC(=O)N2CCC(CC2)Cn2cccn2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F4N4O/c18-14-8-13(17(19,20)21)9-15(10-14)23-16(26)24-6-2-12(3-7-24)11-25-5-1-4-22-25/h1,4-5,8-10,12H,2-3,6-7,11H2,(H,23,26)
• InChIKey: MDETUTZJGJQQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
• Synonyms: N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.676725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0435212
• LogD (pH = 7.4): 3.0436525
• Log P: 3.0436566
• Molar Refractivity: 100.8236 cm^3
• Polarizability: 32.07787 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.23
• LOG S: -4.66
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4