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

• ChemBase ID: 695639
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC(C)C
• InChI: InChI=1S/C25H30N2O4/c1-17(2)16-27-12-10-25(29,11-13-27)19-8-9-21-18(14-19)15-23(31-21)24(28)26-20-6-4-5-7-22(20)30-3/h4-9,14-15,17,29H,10-13,16H2,1-3H3,(H,26,28)
• InChIKey: BFOXWCKCIMQZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.458986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07221048
• LogD (pH = 7.4): 1.4673626
• Log P: 3.414112
• Molar Refractivity: 122.6741 cm^3
• Polarizability: 47.832973 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.99
• LOG S: -5.14
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 4