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

• ChemBase ID: 711244
• Molecular Formular: C22H26F3NO
• Molecular Mass: 377.4431496
• Monoisotopic Mass: 377.19664912
• SMILES: C(c1c(CN2CC(Cc3c(C)cccc3)(CO)CCC2)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1C(F)(F)F)Cc1ccccc1C
• InChI: InChI=1S/C22H26F3NO/c1-17-7-2-3-8-18(17)13-21(16-27)11-6-12-26(15-21)14-19-9-4-5-10-20(19)22(23,24)25/h2-5,7-10,27H,6,11-16H2,1H3
• InChIKey: BJCHDZSDZJKGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5582874
• LogD (pH = 7.4): 4.3324223
• Log P: 5.1968536
• Molar Refractivity: 103.098 cm^3
• Polarizability: 38.68108 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.97
• LOG S: -4.33
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5