N-(4-chlorophenyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 849014
• Molecular Formular: C24H27ClN2O3
• Molecular Mass: 426.93578
• Monoisotopic Mass: 426.17102041
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)Nc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H27ClN2O3/c1-16(2)15-27-11-9-24(29,10-12-27)18-3-8-21-17(13-18)14-22(30-21)23(28)26-20-6-4-19(25)5-7-20/h3-8,13-14,16,29H,9-12,15H2,1-2H3,(H,26,28)
• InChIKey: VMQGJMODPDFRMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(4-chlorophenyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• Synonyms: N-(4-chlorophenyl)-5-(4-hydroxy-1-isobutyl-4-piperidinyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.627267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.83391786
• LogD (pH = 7.4): 2.2290628
• Log P: 4.175828
• Molar Refractivity: 121.0157 cm^3
• Polarizability: 47.16774 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 4.66
• LOG S: -5.98