N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase ID: 634995
• Molecular Formular: C16H21F4N3O
• Molecular Mass: 347.3510528
• Monoisotopic Mass: 347.16207519
• SMILES: c1(C(F)(F)F)c(ccc(c1)CNC(=O)CN(C1CCNCC1)C)F
• Canonical SMILES: O=C(CN(C1CCNCC1)C)NCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H21F4N3O/c1-23(12-4-6-21-7-5-12)10-15(24)22-9-11-2-3-14(17)13(8-11)16(18,19)20/h2-3,8,12,21H,4-7,9-10H2,1H3,(H,22,24)
• InChIKey: QRYDPISVZXQMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC Traditional name: N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-[methyl(piperidin-4-yl)amino]acetamide
• Synonyms: N~1~-[4-fluoro-3-(trifluoromethyl)benzyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8466687
• LogD (pH = 7.4): -1.2782604
• Log P: 1.473668
• Molar Refractivity: 83.7507 cm^3
• Polarizability: 31.255125 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -3.36
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6