5-{1-[(2-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methylpropyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 689037
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(OCC)cccc3)CC1)O)cc2)C(=O)NCC(C)C
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC(C)C
• InChI: InChI=1S/C27H34N2O4/c1-4-32-23-8-6-5-7-20(23)18-29-13-11-27(31,12-14-29)22-9-10-24-21(15-22)16-25(33-24)26(30)28-17-19(2)3/h5-10,15-16,19,31H,4,11-14,17-18H2,1-3H3,(H,28,30)
• InChIKey: VPLNZISJEBRPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{1-[(2-ethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(2-ethoxybenzyl)-4-hydroxy-4-piperidinyl]-N-isobutyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86641234
• LogD (pH = 7.4): 2.6402993
• Log P: 3.4778247
• Molar Refractivity: 130.4769 cm^3
• Polarizability: 51.330532 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.12
• LOG S: -5.94
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 5