2-amino-2-methyl-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 466971
• Molecular Formular: C17H21F3N2O2
• Molecular Mass: 342.3560496
• Monoisotopic Mass: 342.15551258
• SMILES: N1(C(=O)C(N)(C)C)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c1-16(2,21)15(24)22-8-4-6-12(10-22)14(23)11-5-3-7-13(9-11)17(18,19)20/h3,5,7,9,12H,4,6,8,10,21H2,1-2H3
• InChIKey: ZPWFQQOXYXJMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 2-amino-2-methyl-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• Synonyms: [1-(2-methylalanyl)piperidin-3-yl][3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.258034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3254217
• LogD (pH = 7.4): 1.2862198
• Log P: 2.3555698
• Molar Refractivity: 84.8449 cm^3
• Polarizability: 31.88667 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -3.98
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3