3-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 725067
• Molecular Formular: C27H28F3N3O4
• Molecular Mass: 515.5241296
• Monoisotopic Mass: 515.20319105
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCc3cc4c(OCO4)cc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H28F3N3O4/c28-27(29,30)18-5-6-21-20(15-18)31-26(23-2-1-13-35-23)33(21)19-9-11-32(12-10-19)25(34)8-4-17-3-7-22-24(14-17)37-16-36-22/h3,5-7,14-15,19,23H,1-2,4,8-13,16H2
• InChIKey: ROXZVJNPSHZLHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0587296
• LogD (pH = 7.4): 4.0832453
• Log P: 4.083568
• Molar Refractivity: 128.8314 cm^3
• Polarizability: 50.264606 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.79
• LOG S: -6.29
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5