2-(2H-1,3-benzodioxol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 819137
• Molecular Formular: C26H23F3N4O2
• Molecular Mass: 480.4816296
• Monoisotopic Mass: 480.17731066
• SMILES: c1(nc2c(n1C1CCN(Cc3cnccc3)CC1)ccc(C(F)(F)F)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: FC(c1ccc2c(c1)nc(n2C1CCN(CC1)Cc1cccnc1)c1ccc2c(c1)OCO2)(F)F
• InChI: InChI=1S/C26H23F3N4O2/c27-26(28,29)19-4-5-22-21(13-19)31-25(18-3-6-23-24(12-18)35-16-34-23)33(22)20-7-10-32(11-8-20)15-17-2-1-9-30-14-17/h1-6,9,12-14,20H,7-8,10-11,15-16H2
• InChIKey: FJPGGPSSDWOVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5-(trifluoromethyl)-1,3-benzodiazole
• Synonyms: 2-(1,3-benzodioxol-5-yl)-1-[1-(3-pyridinylmethyl)-4-piperidinyl]-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.46589
• LogD (pH = 7.4): 3.2441509
• Log P: 4.5426393
• Molar Refractivity: 134.6142 cm^3
• Polarizability: 48.752773 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.59
• LOG S: -4.86
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4