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

• ChemBase ID: 552837
• Molecular Formular: C19H26ClF3N2O3
• Molecular Mass: 422.8695496
• Monoisotopic Mass: 422.15840504
• SMILES: C(F)(F)(F)CCCN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CCCC(F)(F)F
• InChI: InChI=1S/C19H26ClF3N2O3/c1-27-12-8-24-18(26)14-3-4-17(16(20)13-14)28-15-5-10-25(11-6-15)9-2-7-19(21,22)23/h3-4,13,15H,2,5-12H2,1H3,(H,24,26)
• InChIKey: XYICAYDVTUNJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-methoxyethyl)-4-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-(2-methoxyethyl)-4-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-(2-methoxyethyl)-4-{[1-(4,4,4-trifluorobutyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38359997
• LogD (pH = 7.4): 2.157335
• Log P: 2.9878268
• Molar Refractivity: 102.4526 cm^3
• Polarizability: 38.672817 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -5.31
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 11