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

• ChemBase ID: 517204
• Molecular Formular: C23H28F3N3O
• Molecular Mass: 419.4831296
• Monoisotopic Mass: 419.21844719
• SMILES: C(c1c(CCNC2CCN(c3ccc(C(=O)N(C)C)cc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C23H28F3N3O/c1-28(2)22(30)18-7-9-20(10-8-18)29-15-12-19(13-16-29)27-14-11-17-5-3-4-6-21(17)23(24,25)26/h3-10,19,27H,11-16H2,1-2H3
• InChIKey: XIVAXOKODLDEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6938312
• LogD (pH = 7.4): 1.3854947
• Log P: 3.9140232
• Molar Refractivity: 114.8561 cm^3
• Polarizability: 42.14788 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.42
• LOG S: -5.77
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6