1-(propan-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 599514
• Molecular Formular: C16H22F3N3O
• Molecular Mass: 329.3605896
• Monoisotopic Mass: 329.171497
• SMILES: C(NC(=O)C1CCN(CC1)C(C)C)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H22F3N3O/c1-11(2)22-9-6-12(7-10-22)15(23)21-14(16(17,18)19)13-5-3-4-8-20-13/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,21,23)
• InChIKey: YFHGHQLSQAHPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.962749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1629835
• LogD (pH = 7.4): 0.18318832
• Log P: 1.4497988
• Molar Refractivity: 81.3852 cm^3
• Polarizability: 30.93397 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -2.0
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5