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

• ChemBase ID: 777379
• Molecular Formular: C17H23F3N2O
• Molecular Mass: 328.3725296
• Monoisotopic Mass: 328.17624803
• SMILES: C(c1cc(CCC2CN(C(=O)CCN)CCC2)ccc1)(F)(F)F
• Canonical SMILES: NCCC(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c18-17(19,20)15-5-1-3-13(11-15)6-7-14-4-2-10-22(12-14)16(23)8-9-21/h1,3,5,11,14H,2,4,6-10,12,21H2
• InChIKey: XQDWJJRUNGORKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-amino-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• Synonyms: 3-oxo-3-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.087976165
• LogD (pH = 7.4): 1.1347612
• Log P: 2.8460755
• Molar Refractivity: 84.2027 cm^3
• Polarizability: 31.688643 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -4.33
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 6