N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 649632
• Molecular Formular: C26H30N2O5
• Molecular Mass: 450.5268
• Monoisotopic Mass: 450.21547207
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(C)C)O)cc2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C26H30N2O5/c1-17(2)15-28-9-7-26(30,8-10-28)20-4-6-21-19(12-20)13-24(33-21)25(29)27-14-18-3-5-22-23(11-18)32-16-31-22/h3-6,11-13,17,30H,7-10,14-16H2,1-2H3,(H,27,29)
• InChIKey: HBNSYEQNFHKVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-5-(4-hydroxy-1-isobutyl-4-piperidinyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.44022337
• LogD (pH = 7.4): 0.9544447
• Log P: 2.9019215
• Molar Refractivity: 125.032 cm^3
• Polarizability: 49.425865 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.808667
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 3.44
• LOG S: -5.24
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2