N-(pyridin-3-ylmethyl)-4-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]benzamide

• ChemBase ID: 462618
• Molecular Formular: C27H29F3N4O
• Molecular Mass: 482.5405696
• Monoisotopic Mass: 482.22934623
• SMILES: C(c1c(CCNC2CCN(c3ccc(C(=O)NCc4cnccc4)cc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1ccccc1C(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C27H29F3N4O/c28-27(29,30)25-6-2-1-5-21(25)11-15-32-23-12-16-34(17-13-23)24-9-7-22(8-10-24)26(35)33-19-20-4-3-14-31-18-20/h1-10,14,18,23,32H,11-13,15-17,19H2,(H,33,35)
• InChIKey: LDSQOEWTNOCVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-4-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]benzamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-4-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]benzamide
• Synonyms: N-(3-pyridinylmethyl)-4-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)-1-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9044156
• LogD (pH = 7.4): 1.6676058
• Log P: 4.197148
• Molar Refractivity: 132.4151 cm^3
• Polarizability: 48.98107 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.02
• LOG S: -6.93
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8