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

• ChemBase ID: 638247
• Molecular Formular: C23H33F3N2O
• Molecular Mass: 410.5161296
• Monoisotopic Mass: 410.25449835
• SMILES: C(c1cc(CCN2CC(CN(C(=O)C3CCCCC3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)C1CCCCC1
• InChI: InChI=1S/C23H33F3N2O/c1-27(22(29)20-9-3-2-4-10-20)16-19-8-6-13-28(17-19)14-12-18-7-5-11-21(15-18)23(24,25)26/h5,7,11,15,19-20H,2-4,6,8-10,12-14,16-17H2,1H3
• InChIKey: RICOZIVKAWUCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.733562
• LogD (pH = 7.4): 3.3114688
• Log P: 4.9505124
• Molar Refractivity: 110.9731 cm^3
• Polarizability: 41.945236 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.72
• LOG S: -5.38
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6