3-methoxy-N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]benzamide

• ChemBase ID: 353898
• Molecular Formular: C25H31F3N2O2
• Molecular Mass: 448.5210496
• Monoisotopic Mass: 448.2337629
• SMILES: C(=O)(N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)c1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(ccc1C)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C25H31F3N2O2/c1-18-9-10-21(15-23(18)32-3)24(31)29(2)16-20-7-5-12-30(17-20)13-11-19-6-4-8-22(14-19)25(26,27)28/h4,6,8-10,14-15,20H,5,7,11-13,16-17H2,1-3H3
• InChIKey: AMRYOAQLLWODOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-methoxy-N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]benzamide
• Synonyms: 3-methoxy-N,4-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8377767
• LogD (pH = 7.4): 3.4233732
• Log P: 5.0469346
• Molar Refractivity: 121.9458 cm^3
• Polarizability: 45.292862 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.81
• LOG S: -6.08
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6