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

• ChemBase ID: 689455
• Molecular Formular: C27H27N3O4
• Molecular Mass: 457.52098
• Monoisotopic Mass: 457.20015636
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)C/C=C/c1occc1)O)cc2)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)C/C=C/c1ccco1)NCc1cccnc1
• InChI: InChI=1S/C27H27N3O4/c31-26(29-19-20-4-1-11-28-18-20)25-17-21-16-22(7-8-24(21)34-25)27(32)9-13-30(14-10-27)12-2-5-23-6-3-15-33-23/h1-8,11,15-18,32H,9-10,12-14,19H2,(H,29,31)/b5-2+
• InChIKey: LAPZIUVDLFDHMP-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.792709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06174192
• LogD (pH = 7.4): 1.72069
• Log P: 2.2113478
• Molar Refractivity: 130.6861 cm^3
• Polarizability: 50.517326 Å^3
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.28
• LOG S: -5.95
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 7