5-(1-benzyl-4-hydroxypiperidin-4-yl)-N-(4-chlorophenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 540713
• Molecular Formular: C27H25ClN2O3
• Molecular Mass: 460.952
• Monoisotopic Mass: 460.15537035
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccccc1)O)cc2)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H25ClN2O3/c28-22-7-9-23(10-8-22)29-26(31)25-17-20-16-21(6-11-24(20)33-25)27(32)12-14-30(15-13-27)18-19-4-2-1-3-5-19/h1-11,16-17,32H,12-15,18H2,(H,29,31)
• InChIKey: NSRILUDDBXUKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzyl-4-hydroxypiperidin-4-yl)-N-(4-chlorophenyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-(1-benzyl-4-hydroxypiperidin-4-yl)-N-(4-chlorophenyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-(1-benzyl-4-hydroxy-4-piperidinyl)-N-(4-chlorophenyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5866901
• LogD (pH = 7.4): 3.2715735
• Log P: 4.655998
• Molar Refractivity: 131.8841 cm^3
• Polarizability: 51.241627 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.625555

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.97
• LOG S: -6.5
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5