1-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 690650
• Molecular Formular: C15H21F3N4O2
• Molecular Mass: 346.3480496
• Monoisotopic Mass: 346.16166059
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O2/c16-15(17,18)13-9-12(19-20-13)14(24)22-5-1-10(2-6-22)21-7-3-11(23)4-8-21/h9-11,23H,1-8H2,(H,19,20)
• InChIKey: XTLOOPNIRIBTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.155949
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.108115
• LogD (pH = 7.4): -1.5835528
• Log P: -0.9567977
• Molar Refractivity: 83.2718 cm^3
• Polarizability: 30.355783 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.46
• LOG S: -2.64
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3