3-[ethyl(pyridin-4-ylmethyl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 605218
• Molecular Formular: C21H25F3N4O
• Molecular Mass: 406.4446096
• Monoisotopic Mass: 406.1980461
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Nc1cccc(c1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C21H25F3N4O/c1-2-27(14-16-8-10-25-11-9-16)19-7-4-12-28(15-19)20(29)26-18-6-3-5-17(13-18)21(22,23)24/h3,5-6,8-11,13,19H,2,4,7,12,14-15H2,1H3,(H,26,29)
• InChIKey: JJIFHOXPBIOBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-[ethyl(4-pyridinylmethyl)amino]-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6642289
• LogD (pH = 7.4): 2.414201
• Log P: 3.5504289
• Molar Refractivity: 107.7994 cm^3
• Polarizability: 39.725613 Å^3
• Polar Surface Area: 48.47 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: 4.04
• LOG S: -4.93
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4