N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-2-(trifluoromethyl)benzamide

• ChemBase ID: 354163
• Molecular Formular: C19H22F3N5O3
• Molecular Mass: 425.4048896
• Monoisotopic Mass: 425.16747425
• SMILES: c1(nnn(c1)CCNC(=O)c1c(C(F)(F)F)cccc1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nnn(c1)CCNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N5O3/c1-12-9-26(10-13(2)30-12)18(29)16-11-27(25-24-16)8-7-23-17(28)14-5-3-4-6-15(14)19(20,21)22/h3-6,11-13H,7-10H2,1-2H3,(H,23,28)/t12-,13+
• InChIKey: REZOPSUVXZHLAG-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2,3-triazol-1-yl}ethyl)-2-(trifluoromethyl)benzamide
• Synonyms: N-[2-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.072608
• LogD (pH = 7.4): 2.072608
• Log P: 2.072608
• Molar Refractivity: 113.7681 cm^3
• Polarizability: 37.52574 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -5.57
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5