5-{4-hydroxy-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 852799
• Molecular Formular: C30H31N3O4
• Molecular Mass: 497.58484
• Monoisotopic Mass: 497.23145649
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)C/C=C/c1c(OC)cccc1)O)cc2)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C30H31N3O4/c1-36-26-10-3-2-7-22(26)8-6-16-33-17-13-30(35,14-18-33)24-11-12-27-23(19-24)20-28(37-27)29(34)32-21-25-9-4-5-15-31-25/h2-12,15,19-20,35H,13-14,16-18,21H2,1H3,(H,32,34)/b8-6+
• InChIKey: MEXZOARDPLHVGS-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-hydroxy-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{4-hydroxy-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-{4-hydroxy-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}-N-(2-pyridinylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.857303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.62461853
• LogD (pH = 7.4): 2.4021149
• Log P: 3.0749018
• Molar Refractivity: 144.2362 cm^3
• Polarizability: 56.180798 Å^3
• Polar Surface Area: 87.83 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: 3.21
• LOG S: -7.04
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 7