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

• ChemBase ID: 349274
• Molecular Formular: C25H24F3N3O4
• Molecular Mass: 487.4709696
• Monoisotopic Mass: 487.17189092
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3OCCC3)CC1)ccc(C(F)(F)F)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)c1ccc2c(c1)OCO2)C1CCCO1
• InChI: InChI=1S/C25H24F3N3O4/c26-25(27,28)16-4-5-19-18(13-16)29-23(15-3-6-20-22(12-15)35-14-34-20)31(19)17-7-9-30(10-8-17)24(32)21-2-1-11-33-21/h3-6,12-13,17,21H,1-2,7-11,14H2
• InChIKey: VGWBPKOWDNAHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.952251
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.635933
• LogD (pH = 7.4): 3.705397
• Log P: 3.7063649
• Molar Refractivity: 130.1694 cm^3
• Polarizability: 47.247852 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.81
• LOG S: -4.59
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3