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

• ChemBase ID: 430378
• Molecular Formular: C24H26F3N3O
• Molecular Mass: 429.4779496
• Monoisotopic Mass: 429.20279713
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]nc1c1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O/c25-24(26,27)21-9-5-4-8-19(21)14-23(17-31)10-12-30(13-11-23)16-20-15-28-29-22(20)18-6-2-1-3-7-18/h1-9,15,31H,10-14,16-17H2,(H,28,29)
• InChIKey: CNZCVQDFWKCETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7356783
• LogD (pH = 7.4): 3.3857214
• Log P: 4.8647847
• Molar Refractivity: 116.6624 cm^3
• Polarizability: 44.651073 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.42
• LOG S: -4.05
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6