(2E)-3-(3-fluorophenyl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 854530
• Molecular Formular: C26H25F4N3O2
• Molecular Mass: 487.4892128
• Monoisotopic Mass: 487.18828994
• SMILES: c1(nc2c(n1C1CCN(C(=O)/C=C/c3cc(F)ccc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C26H25F4N3O2/c27-19-4-1-3-17(15-19)6-9-24(34)32-12-10-20(11-13-32)33-22-8-7-18(26(28,29)30)16-21(22)31-25(33)23-5-2-14-35-23/h1,3-4,6-9,15-16,20,23H,2,5,10-14H2/b9-6+
• InChIKey: NANDELPWJUYTIE-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one
• Synonyms: 1-{1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.658721
• LogD (pH = 7.4): 4.6832376
• Log P: 4.68356
• Molar Refractivity: 124.3742 cm^3
• Polarizability: 47.27483 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.17
• LOG S: -8.07
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4