5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole

• ChemBase ID: 499972
• Molecular Formular: C14H13F3N2O2
• Molecular Mass: 298.2604296
• Monoisotopic Mass: 298.09291233
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2/c15-14(16,17)12-8-19(5-6-21-12)13(20)10-1-2-11-9(7-10)3-4-18-11/h1-4,7,12,18H,5-6,8H2
• InChIKey: QJADQYKCIYVQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole
• IUPAC Traditional name: 5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-indole
• Synonyms: 5-{[2-(trifluoromethyl)-4-morpholinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.914516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.166363
• LogD (pH = 7.4): 2.166363
• Log P: 2.166363
• Molar Refractivity: 70.2111 cm^3
• Polarizability: 26.803955 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.93
• LOG S: -2.17
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2