4-methoxy-N-(2-methoxyethyl)-2-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 376966
• Molecular Formular: C20H29F3N2O4
• Molecular Mass: 418.4504696
• Monoisotopic Mass: 418.20794208
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)CCCC(F)(F)F)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)CCCC(F)(F)F)OC
• InChI: InChI=1S/C20H29F3N2O4/c1-27-13-9-24-19(26)17-5-4-16(28-2)14-18(17)29-15-6-11-25(12-7-15)10-3-8-20(21,22)23/h4-5,14-15H,3,6-13H2,1-2H3,(H,24,26)
• InChIKey: PMFABKQOBGTVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(4,4,4-trifluorobutyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38192663
• LogD (pH = 7.4): 1.3918936
• Log P: 2.226111
• Molar Refractivity: 104.111 cm^3
• Polarizability: 39.257362 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -4.35
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8