N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-7-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 460360
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(oc2c(c1)cccc2C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C21H23N3O3/c1-14-5-2-6-15-11-18(27-19(14)15)21(26)23-12-16-7-3-9-22-20(16)24-10-4-8-17(25)13-24/h2-3,5-7,9,11,17,25H,4,8,10,12-13H2,1H3,(H,23,26)
• InChIKey: MZNHTADZGLVBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-7-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-7-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-7-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.429119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9450893
• LogD (pH = 7.4): 2.601855
• Log P: 2.6248727
• Molar Refractivity: 104.4942 cm^3
• Polarizability: 40.08095 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.88
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4