5-{1-[(2,5-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(1,4-dioxan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 720121
• Molecular Formular: C28H34N2O5
• Molecular Mass: 478.57996
• Monoisotopic Mass: 478.2467722
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(ccc(c3)C)C)CC1)O)cc2)C(=O)NCC1OCCOC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1COCCO1)C
• InChI: InChI=1S/C28H34N2O5/c1-19-3-4-20(2)22(13-19)17-30-9-7-28(32,8-10-30)23-5-6-25-21(14-23)15-26(35-25)27(31)29-16-24-18-33-11-12-34-24/h3-6,13-15,24,32H,7-12,16-18H2,1-2H3,(H,29,31)
• InChIKey: JQDIOYBPZWIGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806931
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38160524
• LogD (pH = 7.4): 1.1749085
• Log P: 2.8555188
• Molar Refractivity: 135.3915 cm^3
• Polarizability: 52.98952 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.88
• LOG S: -5.46
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 6