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

• ChemBase ID: 502362
• Molecular Formular: C30H31N3O4
• Molecular Mass: 497.58484
• Monoisotopic Mass: 497.23145649
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(OCC=C)cccc3)CC1)O)cc2)C(=O)NCc1ncccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C30H31N3O4/c1-2-17-36-26-9-4-3-7-22(26)21-33-15-12-30(35,13-16-33)24-10-11-27-23(18-24)19-28(37-27)29(34)32-20-25-8-5-6-14-31-25/h2-11,14,18-19,35H,1,12-13,15-17,20-21H2,(H,32,34)
• InChIKey: WWSMTXBRUHIJJA-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-(pyridin-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-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-{1-[2-(allyloxy)benzyl]-4-hydroxy-4-piperidinyl}-N-(2-pyridinylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.857306
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.545431
• LogD (pH = 7.4): 2.3372927
• Log P: 3.1962361
• Molar Refractivity: 143.0803 cm^3
• Polarizability: 56.101753 Å^3
• Polar Surface Area: 87.83 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: 3.38
• LOG S: -6.34
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 9