2-(5-ethyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

• ChemBase ID: 647596
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Cc1coc2c1cc(CC)cc2
• InChI: InChI=1S/C20H28N2O3/c1-2-15-6-7-19-18(11-15)16(14-25-19)12-20(24)21-8-10-22-9-4-3-5-17(22)13-23/h6-7,11,14,17,23H,2-5,8-10,12-13H2,1H3,(H,21,24)
• InChIKey: STLHAJXHDGSQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(5-ethyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• Synonyms: 2-(5-ethyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2644903
• LogD (pH = 7.4): 1.5096065
• Log P: 2.3835168
• Molar Refractivity: 98.6914 cm^3
• Polarizability: 39.35036 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: 2.85
• LOG S: -4.15
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7