1-ethyl-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-2-carboxamide

• ChemBase ID: 494735
• Molecular Formular: C16H21F3N2O2
• Molecular Mass: 330.3453496
• Monoisotopic Mass: 330.15551258
• SMILES: C(Oc1cc(CNC(=O)C2N(CC)CCCC2)ccc1)(F)(F)F
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-2-21-9-4-3-8-14(21)15(22)20-11-12-6-5-7-13(10-12)23-16(17,18)19/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,20,22)
• InChIKey: LVDJLDLSMBHXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-2-carboxamide
• IUPAC Traditional name: 1-ethyl-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidine-2-carboxamide
• Synonyms: 1-ethyl-N-[3-(trifluoromethoxy)benzyl]piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.648888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2050759
• LogD (pH = 7.4): 2.9676902
• Log P: 3.6596012
• Molar Refractivity: 77.1104 cm^3
• Polarizability: 30.689405 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.13
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6