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

• ChemBase ID: 417280
• Molecular Formular: C22H20F3N3O3
• Molecular Mass: 431.4077096
• Monoisotopic Mass: 431.14567618
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cc4c(OCO4)cc3)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C22H20F3N3O3/c1-13-26-17-11-15(22(23,24)25)3-4-18(17)28(13)16-6-8-27(9-7-16)21(29)14-2-5-19-20(10-14)31-12-30-19/h2-5,10-11,16H,6-9,12H2,1H3
• InChIKey: CYISZISYKTXVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6885285
• LogD (pH = 7.4): 3.2012355
• Log P: 3.2152016
• Molar Refractivity: 106.4393 cm^3
• Polarizability: 40.825394 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.05
• LOG S: -5.78
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2