5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 689698
• Molecular Formular: C25H36N2O4
• Molecular Mass: 428.56434
• Monoisotopic Mass: 428.26750764
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(CC)CC)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: CCC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1)CC
• InChI: InChI=1S/C25H36N2O4/c1-3-18(4-2)17-27-11-9-25(29,10-12-27)20-7-8-22-19(14-20)15-23(31-22)24(28)26-16-21-6-5-13-30-21/h7-8,14-15,18,21,29H,3-6,9-13,16-17H2,1-2H3,(H,26,28)
• InChIKey: XHPJMMRFBKKUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-[1-(2-ethylbutyl)-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(2-ethylbutyl)-4-hydroxy-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56264144
• LogD (pH = 7.4): 0.57258874
• Log P: 2.8619413
• Molar Refractivity: 122.1092 cm^3
• Polarizability: 48.385395 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: 3.6
• LOG S: -5.39
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6