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

• ChemBase ID: 337996
• Molecular Formular: C25H25F4N3O2
• Molecular Mass: 475.4785128
• Monoisotopic Mass: 475.18828994
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3ccc(F)cc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C25H25F4N3O2/c26-18-6-3-16(4-7-18)14-23(33)31-11-9-19(10-12-31)32-21-8-5-17(25(27,28)29)15-20(21)30-24(32)22-2-1-13-34-22/h3-8,15,19,22H,1-2,9-14H2
• InChIKey: DEDFUHNUPLVDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.13363
• LogD (pH = 7.4): 4.1581454
• Log P: 4.158468
• Molar Refractivity: 118.6799 cm^3
• Polarizability: 45.62708 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: 3.02
• LOG S: -7.02
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4