6-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-3-carboxamide

• ChemBase ID: 380186
• Molecular Formular: C19H18F3N3O3
• Molecular Mass: 393.3597296
• Monoisotopic Mass: 393.13002611
• SMILES: C(c1cc(Oc2c(CNC(=O)C3CNC(=O)CC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C1CCC(CN1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O3/c20-19(21,22)14-4-1-5-15(9-14)28-18-13(3-2-8-23-18)11-25-17(27)12-6-7-16(26)24-10-12/h1-5,8-9,12H,6-7,10-11H2,(H,24,26)(H,25,27)
• InChIKey: WGABOOLSKZRONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-3-carboxamide
• Synonyms: 6-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.231586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1396732
• LogD (pH = 7.4): 2.1397374
• Log P: 2.1397386
• Molar Refractivity: 94.6474 cm^3
• Polarizability: 35.502186 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.54
• LOG S: -2.92
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5