6-(2,5-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide

• ChemBase ID: 533390
• Molecular Formular: C27H29F3N4O3
• Molecular Mass: 514.5393696
• Monoisotopic Mass: 514.21917547
• SMILES: c1(nc(c2c(ccc(c2)OC)OC)ccc1C(=O)NCc1cc(C(F)(F)F)ccc1)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(n1)N1CCN(CC1)C)C(=O)NCc1cccc(c1)C(F)(F)F)OC
• InChI: InChI=1S/C27H29F3N4O3/c1-33-11-13-34(14-12-33)25-21(26(35)31-17-18-5-4-6-19(15-18)27(28,29)30)8-9-23(32-25)22-16-20(36-2)7-10-24(22)37-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,31,35)
• InChIKey: MIZWNWKJJQLHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(2,5-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide
• Synonyms: 6-(2,5-dimethoxyphenyl)-2-(4-methyl-1-piperazinyl)-N-[3-(trifluoromethyl)benzyl]nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7553544
• LogD (pH = 7.4): 4.372518
• Log P: 4.6995654
• Molar Refractivity: 136.9453 cm^3
• Polarizability: 51.785164 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 14.174047

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.72
• LOG S: -6.49
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5