5-(4-hydroxy-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 618793
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(OCC=C)cccc3)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C29H34N2O5/c1-2-15-35-25-8-4-3-6-21(25)20-31-13-11-29(33,12-14-31)23-9-10-26-22(17-23)18-27(36-26)28(32)30-19-24-7-5-16-34-24/h2-4,6,8-10,17-18,24,33H,1,5,7,11-16,19-20H2,(H,30,32)
• InChIKey: JFYZMJUARUKJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-hydroxy-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-(4-hydroxy-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-{1-[2-(allyloxy)benzyl]-4-hydroxy-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807199
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39370584
• LogD (pH = 7.4): 2.167832
• Log P: 3.0265524
• Molar Refractivity: 139.4015 cm^3
• Polarizability: 54.729153 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.55
• LOG S: -5.66
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 9