N-{3-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]phenyl}pyridine-4-carboxamide

• ChemBase ID: 334713
• Molecular Formular: C26H27F3N4O
• Molecular Mass: 468.5139896
• Monoisotopic Mass: 468.21369616
• SMILES: C(c1c(CCNC2CCN(c3cc(NC(=O)c4ccncc4)ccc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)N1CCC(CC1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H27F3N4O/c27-26(28,29)24-7-2-1-4-19(24)10-15-31-21-11-16-33(17-12-21)23-6-3-5-22(18-23)32-25(34)20-8-13-30-14-9-20/h1-9,13-14,18,21,31H,10-12,15-17H2,(H,32,34)
• InChIKey: YWNDKVILUQWAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]phenyl}pyridine-4-carboxamide
• IUPAC Traditional name: N-{3-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]phenyl}pyridine-4-carboxamide
• Synonyms: N-{3-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)-1-piperidinyl]phenyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2675496
• LogD (pH = 7.4): 1.9616843
• Log P: 4.490243
• Molar Refractivity: 129.3609 cm^3
• Polarizability: 47.32974 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.39
• LOG S: -6.44
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7