N-(6-phenoxypyridin-3-yl)-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide

• ChemBase ID: 777649
• Molecular Formular: C21H24F3N3O2
• Molecular Mass: 407.4293696
• Monoisotopic Mass: 407.18206168
• SMILES: C(=O)(C1N(CCCC(F)(F)F)CCCC1)Nc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: O=C(C1CCCCN1CCCC(F)(F)F)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H24F3N3O2/c22-21(23,24)12-6-14-27-13-5-4-9-18(27)20(28)26-16-10-11-19(25-15-16)29-17-7-2-1-3-8-17/h1-3,7-8,10-11,15,18H,4-6,9,12-14H2,(H,26,28)
• InChIKey: YGFTXZRVWXHIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-phenoxypyridin-3-yl)-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
• IUPAC Traditional name: N-(6-phenoxypyridin-3-yl)-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
• Synonyms: N-(6-phenoxy-3-pyridinyl)-1-(4,4,4-trifluorobutyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.36184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1966126
• LogD (pH = 7.4): 4.4496202
• Log P: 4.55591
• Molar Refractivity: 105.2916 cm^3
• Polarizability: 39.36825 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.83
• LOG S: -5.21
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7