1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4,4,4-trifluorobutan-1-one

• ChemBase ID: 504508
• Molecular Formular: C17H23F3N2O
• Molecular Mass: 328.3725296
• Monoisotopic Mass: 328.17624803
• SMILES: N1(C(=O)CCC(F)(F)F)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c1-12-5-6-14(10-13(12)2)21-15-4-3-9-22(11-15)16(23)7-8-17(18,19)20/h5-6,10,15,21H,3-4,7-9,11H2,1-2H3
• InChIKey: ULQSSQZQRAOGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• IUPAC Traditional name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• Synonyms: N-(3,4-dimethylphenyl)-1-(4,4,4-trifluorobutanoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.429577
• LogD (pH = 7.4): 3.5179834
• Log P: 3.519236
• Molar Refractivity: 85.8469 cm^3
• Polarizability: 31.269651 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.78
• LOG S: -5.14
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4