1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 722598
• Molecular Formular: C18H20F3N3O2
• Molecular Mass: 367.3655096
• Monoisotopic Mass: 367.15076156
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-2-15-14(11-22-23-15)16(25)24-8-6-17(26,7-9-24)12-4-3-5-13(10-12)18(19,20)21/h3-5,10-11,26H,2,6-9H2,1H3,(H,22,23)
• InChIKey: CJJVEYZNPMQFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5306015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.25132
• LogD (pH = 7.4): 2.2514443
• Log P: 2.2514782
• Molar Refractivity: 92.0358 cm^3
• Polarizability: 33.414272 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -3.47
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4