3-(morpholin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 712929
• Molecular Formular: C17H22F3N3O2
• Molecular Mass: 357.3706896
• Monoisotopic Mass: 357.16641162
• SMILES: C(=O)(N1CC(N2CCOCC2)CCC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCOCC1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c18-17(19,20)14-5-1-2-6-15(14)21-16(24)23-7-3-4-13(12-23)22-8-10-25-11-9-22/h1-2,5-6,13H,3-4,7-12H2,(H,21,24)
• InChIKey: VJUHIMBSSZSBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(morpholin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-(4-morpholinyl)-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.147036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1776214
• LogD (pH = 7.4): 2.3767755
• Log P: 2.46832
• Molar Refractivity: 89.6696 cm^3
• Polarizability: 32.96051 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.32
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2