3,3,3-trifluoro-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one

• ChemBase ID: 619364
• Molecular Formular: C17H23F3N2O
• Molecular Mass: 328.3725296
• Monoisotopic Mass: 328.17624803
• SMILES: C(=O)(N1CC(Nc2ccc(cc2)C(C)C)CCC1)CC(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c1-12(2)13-5-7-14(8-6-13)21-15-4-3-9-22(11-15)16(23)10-17(18,19)20/h5-8,12,15,21H,3-4,9-11H2,1-2H3
• InChIKey: PPWDDPPLBIBBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3,3,3-trifluoro-1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}propan-1-one
• Synonyms: N-(4-isopropylphenyl)-1-(3,3,3-trifluoropropanoyl)-3-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 1
• H Donor: 1
• Log P: 4.08
• LOG S: -5.2
• Polar Surface Area: 32.34 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.860609
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4051943
• LogD (pH = 7.4): 3.4661121
• Log P: 3.4670994
• Molar Refractivity: 85.5035 cm^3
• Polarizability: 31.340523 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5