1-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 761336
• Molecular Formular: C29H28F3N3O4
• Molecular Mass: 539.5455296
• Monoisotopic Mass: 539.20319105
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3oc(cc3)c3ccc(cc3)OC)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C29H28F3N3O4/c1-37-21-7-4-18(5-8-21)24-10-11-26(39-24)28(36)34-14-12-20(13-15-34)35-23-9-6-19(29(30,31)32)17-22(23)33-27(35)25-3-2-16-38-25/h4-11,17,20,25H,2-3,12-16H2,1H3
• InChIKey: FIQFBHKJPRZWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazole
• Synonyms: 1-{1-[5-(4-methoxyphenyl)-2-furoyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.480564
• LogD (pH = 7.4): 4.5050797
• Log P: 4.505402
• Molar Refractivity: 138.2799 cm^3
• Polarizability: 54.17102 Å^3
• Polar Surface Area: 69.73 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: 4.2
• LOG S: -8.1
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4