5-{1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 734445
• Molecular Formular: C29H31N3O3
• Molecular Mass: 469.57474
• Monoisotopic Mass: 469.23654187
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)CC)O)cc2)C(=O)NCc1ncccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C29H31N3O3/c1-2-21-6-8-22(9-7-21)20-32-15-12-29(34,13-16-32)24-10-11-26-23(17-24)18-27(35-26)28(33)31-19-25-5-3-4-14-30-25/h3-11,14,17-18,34H,2,12-13,15-16,19-20H2,1H3,(H,31,33)
• InChIKey: CYNYFOWJDOLFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(4-ethylbenzyl)-4-hydroxy-4-piperidinyl]-N-(2-pyridinylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.857327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.51961637
• LogD (pH = 7.4): 2.23493
• Log P: 3.5806475
• Molar Refractivity: 137.0966 cm^3
• Polarizability: 53.75785 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.71
• LOG S: -6.95
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6