2-[3-methyl-4-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 593711
• Molecular Formular: C19H24F3N3O2
• Molecular Mass: 383.4079696
• Monoisotopic Mass: 383.18206168
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H24F3N3O2/c1-14-15(13-25(23-14)9-10-26)12-24-7-5-17(6-8-24)27-18-4-2-3-16(11-18)19(20,21)22/h2-4,11,13,17,26H,5-10,12H2,1H3
• InChIKey: KNXTTZRKBVOKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-4-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-methyl-4-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)pyrazol-1-yl]ethanol
• Synonyms: 2-[3-methyl-4-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}methyl)-1H-pyrazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.059477538
• LogD (pH = 7.4): 1.69117
• Log P: 2.3138304
• Molar Refractivity: 108.3458 cm^3
• Polarizability: 36.304726 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -3.36
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7