(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase ID: 332375
• Molecular Formular: C22H30F3N3O
• Molecular Mass: 409.4883096
• Monoisotopic Mass: 409.23409726
• SMILES: C(c1c(CC2(CCN(Cc3n[nH]c(c3)CC(C)C)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1n[nH]c(c1)CC(C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H30F3N3O/c1-16(2)11-18-12-19(27-26-18)14-28-9-7-21(15-29,8-10-28)13-17-5-3-4-6-20(17)22(23,24)25/h3-6,12,16,29H,7-11,13-15H2,1-2H3,(H,26,27)
• InChIKey: HVFVUFSUDVVXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• Synonyms: {1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4593153
• LogD (pH = 7.4): 4.059244
• Log P: 4.3668523
• Molar Refractivity: 110.1993 cm^3
• Polarizability: 41.06185 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.35
• LOG S: -4.49
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6