N-methyl-2-phenoxy-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide

• ChemBase ID: 398731
• Molecular Formular: C24H29F3N2O2
• Molecular Mass: 434.4944696
• Monoisotopic Mass: 434.21811284
• SMILES: C(c1cc(CCN2CC(CN(C(=O)COc3ccccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)COc1ccccc1
• InChI: InChI=1S/C24H29F3N2O2/c1-28(23(30)18-31-22-10-3-2-4-11-22)16-20-8-6-13-29(17-20)14-12-19-7-5-9-21(15-19)24(25,26)27/h2-5,7,9-11,15,20H,6,8,12-14,16-18H2,1H3
• InChIKey: WYECCYRQQDGJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-phenoxy-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-methyl-2-phenoxy-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide
• Synonyms: N-methyl-2-phenoxy-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.614899
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1369648
• LogD (pH = 7.4): 2.7148707
• Log P: 4.353914
• Molar Refractivity: 115.733 cm^3
• Polarizability: 43.745457 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.74
• LOG S: -4.86
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8