1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 823546
• Molecular Formular: C23H22F3N3O4
• Molecular Mass: 461.4336896
• Monoisotopic Mass: 461.15624086
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cc4c(OCO4)cc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)c1ccc3c(c1)OCO3)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C23H22F3N3O4/c1-31-12-21-27-17-11-15(23(24,25)26)3-4-18(17)29(21)16-6-8-28(9-7-16)22(30)14-2-5-19-20(10-14)33-13-32-19/h2-5,10-11,16H,6-9,12-13H2,1H3
• InChIKey: LQHFTRGMQJBTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazole
• Synonyms: 1-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0116882
• LogD (pH = 7.4): 3.0406964
• Log P: 3.04108
• Molar Refractivity: 112.8927 cm^3
• Polarizability: 43.46694 Å^3
• Polar Surface Area: 65.82 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: 2.56
• LOG S: -5.24
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3