1-(morpholin-4-yl)-3-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 819623
• Molecular Formular: C20H25F3N2O3
• Molecular Mass: 398.4193096
• Monoisotopic Mass: 398.18172733
• SMILES: C(=O)(N1CC(CCC(=O)N2CCOCC2)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H25F3N2O3/c21-20(22,23)17-6-2-1-5-16(17)19(27)25-9-3-4-15(14-25)7-8-18(26)24-10-12-28-13-11-24/h1-2,5-6,15H,3-4,7-14H2
• InChIKey: VITLBDLBSVRETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-3-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-(morpholin-4-yl)-3-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}propan-1-one
• Synonyms: 4-(3-{1-[2-(trifluoromethyl)benzoyl]-3-piperidinyl}propanoyl)morpholine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3552299
• LogD (pH = 7.4): 2.3552303
• Log P: 2.3552303
• Molar Refractivity: 99.0746 cm^3
• Polarizability: 36.85104 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -3.15