N-[4-(furan-2-yl)phenyl]-1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperidine-3-carboxamide

• ChemBase ID: 321141
• Molecular Formular: C26H28N2O4
• Molecular Mass: 432.51152
• Monoisotopic Mass: 432.20490739
• SMILES: C(=O)(C1CN(C/C=C/c2cc(c(cc2)O)OC)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: COc1cc(/C=C/CN2CCCC(C2)C(=O)Nc2ccc(cc2)c2ccco2)ccc1O
• InChI: InChI=1S/C26H28N2O4/c1-31-25-17-19(8-13-23(25)29)5-2-14-28-15-3-6-21(18-28)26(30)27-22-11-9-20(10-12-22)24-7-4-16-32-24/h2,4-5,7-13,16-17,21,29H,3,6,14-15,18H2,1H3,(H,27,30)/b5-2+
• InChIKey: WNITYRNEBMGHGR-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.00508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.61115
• LogD (pH = 7.4): 3.370658
• Log P: 4.289287
• Molar Refractivity: 127.3957 cm^3
• Polarizability: 49.273262 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.9
• LOG S: -5.72
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6