{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl){[4-(trifluoromethoxy)phenyl]methyl}amine

• ChemBase ID: 355516
• Molecular Formular: C23H30F3N3O2
• Molecular Mass: 437.4984096
• Monoisotopic Mass: 437.22901188
• SMILES: C(Oc1ccc(CN(Cc2ccncc2)CC2CCN(CC2)CCOC)cc1)(F)(F)F
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)OC(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C23H30F3N3O2/c1-30-15-14-28-12-8-21(9-13-28)18-29(17-20-6-10-27-11-7-20)16-19-2-4-22(5-3-19)31-23(24,25)26/h2-7,10-11,21H,8-9,12-18H2,1H3
• InChIKey: HJGLSMNLHJTEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl){[4-(trifluoromethoxy)phenyl]methyl}amine
• IUPAC Traditional name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl){[4-(trifluoromethoxy)phenyl]methyl}amine
• Synonyms: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-(4-pyridinylmethyl)-N-[4-(trifluoromethoxy)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1468716
• LogD (pH = 7.4): 0.9955296
• Log P: 4.2929864
• Molar Refractivity: 111.4393 cm^3
• Polarizability: 43.95416 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.0
• LOG S: -2.29
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 9