6-oxo-1-(3-phenylpropyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase ID: 398855
• Molecular Formular: C17H21F3N2O2
• Molecular Mass: 342.3560496
• Monoisotopic Mass: 342.15551258
• SMILES: N1(C(=O)CCC(C(=O)NCC(F)(F)F)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c18-17(19,20)12-21-16(24)14-8-9-15(23)22(11-14)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,21,24)
• InChIKey: QMBKRFCWMHCPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(3-phenylpropyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-1-(3-phenylpropyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• Synonyms: 6-oxo-1-(3-phenylpropyl)-N-(2,2,2-trifluoroethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.996895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2968078
• LogD (pH = 7.4): 2.2958481
• Log P: 2.2968202
• Molar Refractivity: 83.9791 cm^3
• Polarizability: 31.560446 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.55
• LOG S: -3.79
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6