3-(pyridin-4-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one

• ChemBase ID: 851797
• Molecular Formular: C20H21F3N2O2
• Molecular Mass: 378.3881496
• Monoisotopic Mass: 378.15551258
• SMILES: N1(C(=O)CCc2ccncc2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)CCc1ccncc1
• InChI: InChI=1S/C20H21F3N2O2/c21-20(22,23)17-3-1-2-16(12-17)13-18-14-25(10-11-27-18)19(26)5-4-15-6-8-24-9-7-15/h1-3,6-9,12,18H,4-5,10-11,13-14H2
• InChIKey: LZZOULZDIVMZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-(pyridin-4-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one
• Synonyms: 4-[3-(4-pyridinyl)propanoyl]-2-[3-(trifluoromethyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0939837
• LogD (pH = 7.4): 3.2088084
• Log P: 3.2105494
• Molar Refractivity: 95.5113 cm^3
• Polarizability: 35.965603 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -4.67
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5