2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 478020
• Molecular Formular: C26H21F2N3O3
• Molecular Mass: 461.4600464
• Monoisotopic Mass: 461.15509799
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3ccc(cc3)F)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H21F2N3O3/c27-18-4-1-16(2-5-18)26(32)30-11-9-20(10-12-30)31-22-7-6-19(28)14-21(22)29-25(31)17-3-8-23-24(13-17)34-15-33-23/h1-8,13-14,20H,9-12,15H2
• InChIKey: XZLMNYUCLSAVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.413785
• LogD (pH = 7.4): 4.522861
• Log P: 4.5244627
• Molar Refractivity: 131.5593 cm^3
• Polarizability: 47.59195 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: 4.16
• LOG S: -5.67
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3