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

• ChemBase ID: 607690
• Molecular Formular: C25H36N2O5
• Molecular Mass: 444.56374
• Monoisotopic Mass: 444.26242226
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(CC)CC)O)cc2)C(=O)NCC1OCCOC1
• Canonical SMILES: CCC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1COCCO1)CC
• InChI: InChI=1S/C25H36N2O5/c1-3-18(4-2)16-27-9-7-25(29,8-10-27)20-5-6-22-19(13-20)14-23(32-22)24(28)26-15-21-17-30-11-12-31-21/h5-6,13-14,18,21,29H,3-4,7-12,15-17H2,1-2H3,(H,26,28)
• InChIKey: VRQWAPUCXJWTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806996
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1869394
• LogD (pH = 7.4): -0.051709022
• Log P: 2.2376435
• Molar Refractivity: 123.6427 cm^3
• Polarizability: 49.07821 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.68
• LOG S: -4.69
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 6