N-ethyl-6-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 526424
• Molecular Formular: C23H28F3N3O2
• Molecular Mass: 435.4825296
• Monoisotopic Mass: 435.21336181
• SMILES: C(c1cc(CC2(CCN(c3ncc(C(=O)N(CC)C)cc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H28F3N3O2/c1-3-28(2)21(31)18-7-8-20(27-15-18)29-11-9-22(16-30,10-12-29)14-17-5-4-6-19(13-17)23(24,25)26/h4-8,13,15,30H,3,9-12,14,16H2,1-2H3
• InChIKey: BKJCNPJDLARHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N-methylpyridine-3-carboxamide
• Synonyms: N-ethyl-6-{4-(hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]piperidin-1-yl}-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6381123
• LogD (pH = 7.4): 3.7245276
• Log P: 3.7257574
• Molar Refractivity: 115.8737 cm^3
• Polarizability: 42.261143 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.77
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7