6-({4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}methyl)quinoline

• ChemBase ID: 642008
• Molecular Formular: C25H25F3N4O
• Molecular Mass: 454.4874096
• Monoisotopic Mass: 454.1980461
• SMILES: c1(nc2c(n1C1CCN(Cc3cc4c(nccc4)cc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)Cc1ccc3c(c1)cccn3)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C25H25F3N4O/c1-33-16-24-30-22-14-19(25(26,27)28)5-7-23(22)32(24)20-8-11-31(12-9-20)15-17-4-6-21-18(13-17)3-2-10-29-21/h2-7,10,13-14,20H,8-9,11-12,15-16H2,1H3
• InChIKey: FECCBEIUEOEAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}methyl)quinoline
• IUPAC Traditional name: 6-({4-[2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}methyl)quinoline
• Synonyms: 6-({4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}methyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9880377
• LogD (pH = 7.4): 2.6134872
• Log P: 4.2189054
• Molar Refractivity: 120.718 cm^3
• Polarizability: 47.87547 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.02
• LOG S: -5.77
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4