N-(2-chlorophenyl)-3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propanamide

• ChemBase ID: 424252
• Molecular Formular: C18H24ClF3N2O
• Molecular Mass: 376.8441696
• Monoisotopic Mass: 376.15292574
• SMILES: C(F)(F)(F)CCCN1CCC(CCC(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC1CCN(CC1)CCCC(F)(F)F
• InChI: InChI=1S/C18H24ClF3N2O/c19-15-4-1-2-5-16(15)23-17(25)7-6-14-8-12-24(13-9-14)11-3-10-18(20,21)22/h1-2,4-5,14H,3,6-13H2,(H,23,25)
• InChIKey: ADQAZQQTURHZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propanamide
• Synonyms: N-(2-chlorophenyl)-3-[1-(4,4,4-trifluorobutyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2538025
• LogD (pH = 7.4): 2.8525846
• Log P: 4.4488573
• Molar Refractivity: 95.2851 cm^3
• Polarizability: 35.541996 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -5.44
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5