1-[4-(morpholine-4-carbonyl)phenyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine

• ChemBase ID: 313582
• Molecular Formular: C24H28F3N3O3
• Molecular Mass: 463.4926296
• Monoisotopic Mass: 463.20827643
• SMILES: C(=O)(N1CCOCC1)c1ccc(N2CCC(NCc3cc(OC(F)(F)F)ccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)OC(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C24H28F3N3O3/c25-24(26,27)33-22-3-1-2-18(16-22)17-28-20-8-10-29(11-9-20)21-6-4-19(5-7-21)23(31)30-12-14-32-15-13-30/h1-7,16,20,28H,8-15,17H2
• InChIKey: IUQLIWVEXKZERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(morpholine-4-carbonyl)phenyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine
• IUPAC Traditional name: 1-[4-(morpholine-4-carbonyl)phenyl]-N-{[3-(trifluoromethoxy)phenyl]methyl}piperidin-4-amine
• Synonyms: 1-[4-(4-morpholinylcarbonyl)phenyl]-N-[3-(trifluoromethoxy)benzyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7814869
• LogD (pH = 7.4): 1.8479686
• Log P: 3.9601245
• Molar Refractivity: 116.2722 cm^3
• Polarizability: 44.808674 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -5.14
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6