N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3,3,3-trifluoropropanamide

• ChemBase ID: 517069
• Molecular Formular: C15H18ClF3N2O
• Molecular Mass: 334.7644296
• Monoisotopic Mass: 334.10597555
• SMILES: C(CC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1)(F)(F)F
• Canonical SMILES: O=C(CC(F)(F)F)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClF3N2O/c16-12-5-3-11(4-6-12)9-21-7-1-2-13(10-21)20-14(22)8-15(17,18)19/h3-6,13H,1-2,7-10H2,(H,20,22)
• InChIKey: CNXYDNGPZYJNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3,3,3-trifluoropropanamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3,3,3-trifluoropropanamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3,3,3-trifluoropropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.568111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3383396
• LogD (pH = 7.4): 2.828286
• Log P: 3.0710776
• Molar Refractivity: 79.5697 cm^3
• Polarizability: 30.083475 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.85
• LOG S: -3.67
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4