N-(4-{[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 521770
• Molecular Formular: C23H27F3N2O2
• Molecular Mass: 420.4678896
• Monoisotopic Mass: 420.20246277
• SMILES: C(c1c(CC2(CCN(Cc3ccc(NC(=O)C)cc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)NC(=O)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O2/c1-17(30)27-20-8-6-18(7-9-20)15-28-12-10-22(16-29,11-13-28)14-19-4-2-3-5-21(19)23(24,25)26/h2-9,29H,10-16H2,1H3,(H,27,30)
• InChIKey: JPOFMAPEOQXQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]methyl}phenyl)acetamide
• Synonyms: N-[4-({4-(hydroxymethyl)-4-[2-(trifluoromethyl)benzyl]-1-piperidinyl}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7196467
• LogD (pH = 7.4): 2.4160676
• Log P: 3.7652352
• Molar Refractivity: 113.0738 cm^3
• Polarizability: 41.84547 Å^3
• Polar Surface Area: 52.57 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: 3.54
• LOG S: -4.22
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6