5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-[2-(3-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 464828
• Molecular Formular: C27H33FN2O3
• Molecular Mass: 452.5609232
• Monoisotopic Mass: 452.24752115
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC(C)(C)C)CC1)O)cc2)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C27H33FN2O3/c1-26(2,3)18-30-13-10-27(32,11-14-30)21-7-8-23-20(16-21)17-24(33-23)25(31)29-12-9-19-5-4-6-22(28)15-19/h4-8,15-17,32H,9-14,18H2,1-3H3,(H,29,31)
• InChIKey: SBLLKVLYLGFOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-[2-(3-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-[1-(2,2-dimethylpropyl)-4-hydroxypiperidin-4-yl]-N-[2-(3-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(2,2-dimethylpropyl)-4-hydroxy-4-piperidinyl]-N-[2-(3-fluorophenyl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79389566
• LogD (pH = 7.4): 2.2755358
• Log P: 4.0880523
• Molar Refractivity: 128.6346 cm^3
• Polarizability: 50.297882 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.54
• LOG S: -6.76
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7